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Merge pull request #227 from MassBank/2023.06
Release 2023.06
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‎Agilent/MSBNK-AGILENT-AG000001.txt‎

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ACCESSION: MSBNK-AGILENT-AG000001
2+
RECORD_TITLE: Imazalil (Enilconazole); ESI-QTOF; MS2; CE: 10; [M+H]+
3+
DATE: 2023.02.17
4+
AUTHORS: Rennie E, McEachran A, Agilent Technologies
5+
LICENSE: CC BY
6+
CH$NAME: Imazalil (Enilconazole)
7+
CH$COMPOUND_CLASS: N/A
8+
CH$FORMULA: C14H14Cl2N2O
9+
CH$EXACT_MASS: 296.04832
10+
CH$SMILES: C=CCOC(CN1C=NC=C1)C1C=CC(Cl)=CC=1Cl
11+
CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
12+
CH$LINK: CAS 35554-44-0
13+
CH$LINK: CHEMSPIDER 34116
14+
CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N
15+
AC$INSTRUMENT: N/A
16+
AC$INSTRUMENT_TYPE: ESI-QTOF
17+
AC$MASS_SPECTROMETRY: MS_TYPE MS2
18+
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
19+
AC$MASS_SPECTROMETRY: IONIZATION ESI
20+
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
21+
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0555949554
22+
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
23+
PK$SPLASH: splash10-0002-0090000000-baced9a91a649cf03d39
24+
PK$NUM_PEAK: 7
25+
PK$PEAK: m/z int. rel.int.
26+
69.044725 6.194309 61
27+
109.076025 1.893804 18
28+
158.976282 5.139374 51
29+
176.038729 1.924904 19
30+
200.986847 4.207802 42
31+
255.008645 3.789481 37
32+
297.055595 100 999
33+
//

‎Agilent/MSBNK-AGILENT-AG000002.txt‎

Lines changed: 56 additions & 0 deletions
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1+
ACCESSION: MSBNK-AGILENT-AG000002
2+
RECORD_TITLE: Imazalil (Enilconazole); ESI-QTOF; MS2; CE: 40; [M+H]+
3+
DATE: 2023.02.17
4+
AUTHORS: Rennie E, McEachran A, Agilent Technologies
5+
LICENSE: CC BY
6+
CH$NAME: Imazalil (Enilconazole)
7+
CH$COMPOUND_CLASS: N/A
8+
CH$FORMULA: C14H14Cl2N2O
9+
CH$EXACT_MASS: 296.04832
10+
CH$SMILES: C=CCOC(CN1C=NC=C1)C1C=CC(Cl)=CC=1Cl
11+
CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
12+
CH$LINK: CAS 35554-44-0
13+
CH$LINK: CHEMSPIDER 34116
14+
CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N
15+
AC$INSTRUMENT: N/A
16+
AC$INSTRUMENT_TYPE: ESI-QTOF
17+
AC$MASS_SPECTROMETRY: MS_TYPE MS2
18+
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
19+
AC$MASS_SPECTROMETRY: IONIZATION ESI
20+
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
21+
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0555949554
22+
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
23+
PK$SPLASH: splash10-0aor-5900000000-0ad2c94b0a4cd93de86a
24+
PK$NUM_PEAK: 30
25+
PK$PEAK: m/z int. rel.int.
26+
54.033826 1.913026 19
27+
55.054227 2.16298 21
28+
67.041651 3.482604 34
29+
68.049476 1.346186 13
30+
69.044725 54.214695 541
31+
80.049476 1.807142 18
32+
81.044725 22.989483 229
33+
82.054379 6.979438 69
34+
89.038577 1.699979 16
35+
98.999604 1.260602 12
36+
101.038577 1.645367 16
37+
102.046402 3.773273 37
38+
103.054227 1.806979 18
39+
109.076025 4.797593 47
40+
115.054227 2.51166 25
41+
122.999604 7.999797 79
42+
124.005599 2.116103 21
43+
128.062052 1.030711 10
44+
129.069877 3.713847 37
45+
137.015254 3.395091 33
46+
138.021249 3.613663 36
47+
141.069877 12.827637 128
48+
149.015254 1.683099 16
49+
150.021249 1.819861 18
50+
158.976282 100 999
51+
164.0369 1.110778 11
52+
172.990102 13.589426 135
53+
175.029075 1.426992 14
54+
176.0369 5.305808 53
55+
255.008645 1.387766 13
56+
//

‎Agilent/MSBNK-AGILENT-AG000003.txt‎

Lines changed: 47 additions & 0 deletions
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ACCESSION: MSBNK-AGILENT-AG000003
2+
RECORD_TITLE: Imazalil (Enilconazole); ESI-QTOF; MS2; CE: 20; [M+H]+
3+
DATE: 2023.02.17
4+
AUTHORS: Rennie E, McEachran A, Agilent Technologies
5+
LICENSE: CC BY
6+
CH$NAME: Imazalil (Enilconazole)
7+
CH$COMPOUND_CLASS: N/A
8+
CH$FORMULA: C14H14Cl2N2O
9+
CH$EXACT_MASS: 296.04832
10+
CH$SMILES: C=CCOC(CN1C=NC=C1)C1C=CC(Cl)=CC=1Cl
11+
CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
12+
CH$LINK: CAS 35554-44-0
13+
CH$LINK: CHEMSPIDER 34116
14+
CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N
15+
AC$INSTRUMENT: N/A
16+
AC$INSTRUMENT_TYPE: ESI-QTOF
17+
AC$MASS_SPECTROMETRY: MS_TYPE MS2
18+
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
19+
AC$MASS_SPECTROMETRY: IONIZATION ESI
20+
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
21+
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0555949554
22+
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
23+
PK$SPLASH: splash10-0a4j-3970000000-7959205d39ac8511e1ea
24+
PK$NUM_PEAK: 21
25+
PK$PEAK: m/z int. rel.int.
26+
69.044725 74.002051 739
27+
81.044725 12.200788 121
28+
82.065126 3.177985 31
29+
109.076025 31.300547 312
30+
141.069877 1.665287 16
31+
149.015254 1.200135 11
32+
150.023079 1.498087 14
33+
158.976282 100 999
34+
164.0369 2.581697 25
35+
172.990102 22.927249 229
36+
175.029075 3.60011 35
37+
176.038729 30.977701 309
38+
182.976282 1.110567 11
39+
184.991932 7.043647 70
40+
186.971197 2.56997 25
41+
199.005752 5.007172 50
42+
200.986847 39.920957 398
43+
211.005752 5.269755 52
44+
229.016317 1.308074 13
45+
255.008645 40.332089 402
46+
297.055595 96.50675 964
47+
//

‎Agilent/MSBNK-AGILENT-AG000004.txt‎

Lines changed: 48 additions & 0 deletions
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ACCESSION: MSBNK-AGILENT-AG000004
2+
RECORD_TITLE: Hexaflumuron; ESI-QTOF; MS2; CE: 40; [M-H]-
3+
DATE: 2023.02.17
4+
AUTHORS: Rennie E, McEachran A, Agilent Technologies
5+
LICENSE: CC BY
6+
CH$NAME: Hexaflumuron
7+
CH$COMPOUND_CLASS: N/A
8+
CH$FORMULA: C16H8Cl2F6N2O3
9+
CH$EXACT_MASS: 459.98162
10+
CH$SMILES: O=C(NC(=O)NC1C=C(Cl)C(OC(F)(F)C(F)F)=C(Cl)C=1)C1C(F)=CC=CC=1F
11+
CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
12+
CH$LINK: CAS 86479-06-3
13+
CH$LINK: CHEMSPIDER 82839
14+
CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N
15+
AC$INSTRUMENT: N/A
16+
AC$INSTRUMENT_TYPE: ESI-QTOF
17+
AC$MASS_SPECTROMETRY: MS_TYPE MS2
18+
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
19+
AC$MASS_SPECTROMETRY: IONIZATION ESI
20+
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
21+
MS$FOCUSED_ION: PRECURSOR_M/Z 458.9743403052
22+
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
23+
PK$SPLASH: splash10-00di-1910000000-6ef8268efd1785883ee8
24+
PK$NUM_PEAK: 22
25+
PK$PEAK: m/z int. rel.int.
26+
68.995758 4.306271 43
27+
71.050238 1.651803 16
28+
80.962305 1.57686 15
29+
93.014602 8.607537 85
30+
96.990673 7.359179 73
31+
112.985587 2.381465 23
32+
113.02083 8.685844 86
33+
116.996901 1.467589 14
34+
130.965379 1.023909 10
35+
134.940994 1.052297 10
36+
136.019114 1.769798 17
37+
174.959231 100.000004 999
38+
185.951893 6.663681 66
39+
199.953665 13.100811 130
40+
201.944363 1.926223 19
41+
235.947397 1.046211 10
42+
255.953784 4.087151 40
43+
257.999521 1.247407 12
44+
275.957333 2.830874 28
45+
284.985468 2.336479 23
46+
293.97172 1.452439 14
47+
294.959072 6.072983 60
48+
//

‎Agilent/MSBNK-AGILENT-AG000005.txt‎

Lines changed: 38 additions & 0 deletions
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ACCESSION: MSBNK-AGILENT-AG000005
2+
RECORD_TITLE: Hexaflumuron; ESI-QTOF; MS2; CE: 40; [M+H]+
3+
DATE: 2023.02.17
4+
AUTHORS: Rennie E, McEachran A, Agilent Technologies
5+
LICENSE: CC BY
6+
CH$NAME: Hexaflumuron
7+
CH$COMPOUND_CLASS: N/A
8+
CH$FORMULA: C16H8Cl2F6N2O3
9+
CH$EXACT_MASS: 459.98162
10+
CH$SMILES: O=C(NC(=O)NC1C=C(Cl)C(OC(F)(F)C(F)F)=C(Cl)C=1)C1C(F)=CC=CC=1F
11+
CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
12+
CH$LINK: CAS 86479-06-3
13+
CH$LINK: CHEMSPIDER 82839
14+
CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N
15+
AC$INSTRUMENT: N/A
16+
AC$INSTRUMENT_TYPE: ESI-QTOF
17+
AC$MASS_SPECTROMETRY: MS_TYPE MS2
18+
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
19+
AC$MASS_SPECTROMETRY: IONIZATION ESI
20+
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
21+
MS$FOCUSED_ION: PRECURSOR_M/Z 460.9888932086
22+
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
23+
PK$SPLASH: splash10-0006-0900000000-b044809c9f624c943acd
24+
PK$NUM_PEAK: 12
25+
PK$PEAK: m/z int. rel.int.
26+
45.033491 1.686322 16
27+
57.069877 1.115873 11
28+
63.022927 1.053767 10
29+
67.054227 1.303114 13
30+
89.059706 1.145875 11
31+
113.019733 3.82277 38
32+
140.030632 3.738392 37
33+
141.014648 99.999998 999
34+
142.017307 5.136508 51
35+
158.040054 47.215266 471
36+
159.044056 3.216821 32
37+
277.975221 1.01299 10
38+
//

‎Agilent/MSBNK-AGILENT-AG000006.txt‎

Lines changed: 58 additions & 0 deletions
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ACCESSION: MSBNK-AGILENT-AG000006
2+
RECORD_TITLE: Hexaflumuron; ESI-QTOF; MS2; CE: 20; [M-H]-
3+
DATE: 2023.02.17
4+
AUTHORS: Rennie E, McEachran A, Agilent Technologies
5+
LICENSE: CC BY
6+
CH$NAME: Hexaflumuron
7+
CH$COMPOUND_CLASS: N/A
8+
CH$FORMULA: C16H8Cl2F6N2O3
9+
CH$EXACT_MASS: 459.98162
10+
CH$SMILES: O=C(NC(=O)NC1C=C(Cl)C(OC(F)(F)C(F)F)=C(Cl)C=1)C1C(F)=CC=CC=1F
11+
CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
12+
CH$LINK: CAS 86479-06-3
13+
CH$LINK: CHEMSPIDER 82839
14+
CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N
15+
AC$INSTRUMENT: N/A
16+
AC$INSTRUMENT_TYPE: ESI-QTOF
17+
AC$MASS_SPECTROMETRY: MS_TYPE MS2
18+
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
19+
AC$MASS_SPECTROMETRY: IONIZATION ESI
20+
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
21+
MS$FOCUSED_ION: PRECURSOR_M/Z 458.9743403052
22+
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
23+
PK$SPLASH: splash10-0f79-0453900000-80e6c95d9b2d8cdd7948
24+
PK$NUM_PEAK: 32
25+
PK$PEAK: m/z int. rel.int.
26+
68.995758 1.127313 11
27+
73.029503 1.102718 11
28+
80.995758 1.427857 14
29+
96.990673 6.451588 64
30+
99.043851 1.387978 13
31+
112.984932 4.50924 45
32+
113.02083 2.410811 24
33+
116.995758 4.436971 44
34+
136.020416 4.784792 47
35+
139.006362 1.386976 13
36+
156.025501 4.936724 49
37+
173.951893 1.24904 12
38+
174.959231 26.392745 263
39+
174.994929 1.023768 10
40+
185.950591 2.068814 20
41+
199.954321 2.531783 25
42+
201.946161 2.490679 24
43+
255.951104 6.660294 66
44+
257.998865 2.689661 26
45+
275.959526 44.347107 443
46+
284.985955 4.967191 49
47+
293.975712 3.238766 32
48+
294.960373 3.848101 38
49+
300.952582 14.158209 141
50+
301.988239 20.513251 204
51+
337.969395 1.043763 10
52+
382.979426 1.66743 16
53+
395.962298 7.36618 73
54+
402.991434 17.687636 176
55+
415.968527 1.367969 13
56+
422.997663 3.611483 36
57+
438.968112 100.000003 999
58+
//

‎Agilent/MSBNK-AGILENT-AG000007.txt‎

Lines changed: 32 additions & 0 deletions
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ACCESSION: MSBNK-AGILENT-AG000007
2+
RECORD_TITLE: Hexaflumuron; ESI-QTOF; MS2; CE: 10; [M+H]+
3+
DATE: 2023.02.17
4+
AUTHORS: Rennie E, McEachran A, Agilent Technologies
5+
LICENSE: CC BY
6+
CH$NAME: Hexaflumuron
7+
CH$COMPOUND_CLASS: N/A
8+
CH$FORMULA: C16H8Cl2F6N2O3
9+
CH$EXACT_MASS: 459.98162
10+
CH$SMILES: O=C(NC(=O)NC1C=C(Cl)C(OC(F)(F)C(F)F)=C(Cl)C=1)C1C(F)=CC=CC=1F
11+
CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
12+
CH$LINK: CAS 86479-06-3
13+
CH$LINK: CHEMSPIDER 82839
14+
CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N
15+
AC$INSTRUMENT: N/A
16+
AC$INSTRUMENT_TYPE: ESI-QTOF
17+
AC$MASS_SPECTROMETRY: MS_TYPE MS2
18+
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
19+
AC$MASS_SPECTROMETRY: IONIZATION ESI
20+
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
21+
MS$FOCUSED_ION: PRECURSOR_M/Z 460.9888932086
22+
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
23+
PK$SPLASH: splash10-0a4i-0900200000-6af729b6a650fd05b2c4
24+
PK$NUM_PEAK: 6
25+
PK$PEAK: m/z int. rel.int.
26+
57.069877 1.194479 11
27+
141.014648 7.63599 76
28+
158.040054 100.000001 999
29+
159.044056 5.910835 59
30+
277.974566 2.719629 27
31+
460.988893 31.183151 311
32+
//

‎Agilent/MSBNK-AGILENT-AG000008.txt‎

Lines changed: 31 additions & 0 deletions
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ACCESSION: MSBNK-AGILENT-AG000008
2+
RECORD_TITLE: Hexaflumuron; ESI-QTOF; MS2; CE: 20; [M+H]+
3+
DATE: 2023.02.17
4+
AUTHORS: Rennie E, McEachran A, Agilent Technologies
5+
LICENSE: CC BY
6+
CH$NAME: Hexaflumuron
7+
CH$COMPOUND_CLASS: N/A
8+
CH$FORMULA: C16H8Cl2F6N2O3
9+
CH$EXACT_MASS: 459.98162
10+
CH$SMILES: O=C(NC(=O)NC1C=C(Cl)C(OC(F)(F)C(F)F)=C(Cl)C=1)C1C(F)=CC=CC=1F
11+
CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
12+
CH$LINK: CAS 86479-06-3
13+
CH$LINK: CHEMSPIDER 82839
14+
CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N
15+
AC$INSTRUMENT: N/A
16+
AC$INSTRUMENT_TYPE: ESI-QTOF
17+
AC$MASS_SPECTROMETRY: MS_TYPE MS2
18+
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
19+
AC$MASS_SPECTROMETRY: IONIZATION ESI
20+
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
21+
MS$FOCUSED_ION: PRECURSOR_M/Z 460.9888932086
22+
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
23+
PK$SPLASH: splash10-0a4i-0900000000-0a956cbfa4cde1cb9eb0
24+
PK$NUM_PEAK: 5
25+
PK$PEAK: m/z int. rel.int.
26+
89.059706 1.295257 12
27+
141.013505 21.792045 217
28+
158.040054 100.000004 999
29+
159.044056 5.9369 59
30+
277.974078 3.092699 30
31+
//

‎Agilent/MSBNK-AGILENT-AG000009.txt‎

Lines changed: 38 additions & 0 deletions
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ACCESSION: MSBNK-AGILENT-AG000009
2+
RECORD_TITLE: Hexaflumuron; ESI-QTOF; MS2; CE: 10; [M-H]-
3+
DATE: 2023.02.17
4+
AUTHORS: Rennie E, McEachran A, Agilent Technologies
5+
LICENSE: CC BY
6+
CH$NAME: Hexaflumuron
7+
CH$COMPOUND_CLASS: N/A
8+
CH$FORMULA: C16H8Cl2F6N2O3
9+
CH$EXACT_MASS: 459.98162
10+
CH$SMILES: O=C(NC(=O)NC1C=C(Cl)C(OC(F)(F)C(F)F)=C(Cl)C=1)C1C(F)=CC=CC=1F
11+
CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
12+
CH$LINK: CAS 86479-06-3
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CH$LINK: CHEMSPIDER 82839
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CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N
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AC$INSTRUMENT: N/A
16+
AC$INSTRUMENT_TYPE: ESI-QTOF
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AC$MASS_SPECTROMETRY: MS_TYPE MS2
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AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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AC$MASS_SPECTROMETRY: IONIZATION ESI
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AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
21+
MS$FOCUSED_ION: PRECURSOR_M/Z 458.9743403052
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MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
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PK$SPLASH: splash10-000i-0010900000-41e490c2e54cdcdbbd97
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PK$NUM_PEAK: 12
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PK$PEAK: m/z int. rel.int.
26+
96.990673 1.926093 19
27+
112.984932 2.15334 21
28+
116.995758 1.806623 18
29+
156.025501 2.110388 21
30+
174.957929 1.722527 17
31+
275.960013 14.671821 146
32+
300.955262 3.085116 30
33+
301.989838 1.746691 17
34+
402.991434 12.166667 121
35+
422.997663 4.58437 45
36+
438.968112 100 999
37+
458.97434 13.413253 133
38+
//

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