ACCESSION: MSBNK-MSSJ-MSJ02489
RECORD_TITLE: Imazosulfuron; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
DATE: 2023.04.05
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Imazosulfuron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C14H13ClN6O5S
CH$EXACT_MASS: 412.035666
CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(N=C3N2C=CC=C3)Cl)OC
CH$IUPAC: InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)
CH$LINK: CAS
122548-33-8
CH$LINK: CHEMSPIDER
83451
CH$LINK: INCHIKEY
NAGRVUXEKKZNHT-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:92433
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 31.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
MS$FOCUSED_ION: PRECURSOR_M/Z 413.042943
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-2910000000-4f6e3ae8e080397ddc51
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
57.0444 49 [C2H4N2+H]+ 57.044725 0(5.7) N=CN=C True
69.0086 46 [C2H4N2O-3H]+ 69.00834 0(3.76) O=CNC=N True
78.0336 331 [C5H7N-3H]+ 78.033822 0(2.85) C=1C=CCNC1 True
82.0292 37 [C4H7NO-3H]+ 82.028741 0(5.59) N(=C)C(OC)=C True
83.0236 100 [C3H6N2O-3H]+ 83.023988 0(4.67) N=CN=COC True
96.0443 42 [C5H9NO-3H]+ 96.044389 0(0.93) N(=C)C=CCOC True
100.0391 387 [C4H7NO2-H]+ 100.039302 0(2.02) N=C(OC)C=CO True
105.044 55 [C6H8N2-3H]+ 105.044725 0.001(6.9) N=C1C=CC=CN1C True
111.0422 73 [C4H5N3O]+ 111.04271 0.001(4.59) OC1=NC(=NC=C1)N False
118.0522 83 [C7H6N2]+ 118.052552 0(2.98) N=1C=CN2C=CC=CC12 False
124.0502 127 [C5H7N3O-H]+ 124.050541 0(2.75) N=1C=CC(=NC1N)OC True
139.0056 134 [C6H7ClN2-3H]+ 139.005746 0(1.05) ClCN=C1C=CC=CN1 True
139.0376 133 [C5H7N3O2-2H]+ 139.037634 0(0.25) OC=1N=C(N=C(OC)C1)N False
139.0499 123 [C6H8N2O2-H]+ 139.050205 0(2.19) N=1C=NC(OC)=CC1OC True
141.0537 61 [C5H7N3O2]+ 141.053284 0(2.95) OC=1N=C(N=C(OC)C1)N False
151.0057 67 [C7H5ClN2-H]+ 151.005756 0(0.37) ClC=1N=C2C=CC=CN2C1 True
156.0768 329 [C6H9N3O2+H]+ 156.07675 0(0.32) N=1C(=NC(OC)=CC1OC)N True
182.0552 65 [C7H9N3O3-H]+ 182.056018 0.001(4.5) O=CNC=1N=C(OC)C=C(N1)OC True
231.9951 113 [C7H6ClN3O2S+H]+ 231.9942 0.001(3.88) O=S(=O)(N)C1=C(Cl)N=C2C=CC=CN21 True
257.9735 334 [C8H6ClN3O3S-H]+ 257.973468 0(0.12) O=CNS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21 True
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
57.0444 0.7 49
69.0086 0.7 46
78.0336 4.9 331
82.0292 0.5 37
83.0236 1.5 100
84.0314 0.5 32
96.0443 0.6 42
98.9995 2.8 193
100.0391 5.7 387
105.044 0.8 55
111.0422 1.1 73
118.0522 1.2 83
124.0502 1.9 127
139.0056 2.0 134
139.0376 2.0 133
139.0499 1.8 123
140.0448 0.8 57
141.0537 0.9 61
143.0484 0.6 41
151.0057 1.0 67
152.0135 14.7 999
153.0214 6.1 414
156.0768 4.8 329
168.0077 0.9 63
178.0167 5.9 404
182.0552 0.9 65
231.9951 1.7 113
257.9735 4.9 334
//
