ACCESSION: MSBNK-MSSJ-MSJ02488
RECORD_TITLE: Imazosulfuron; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0pb9-1930000000-b9de533e8a2530c7c629
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
57.0447 53 [C2H4N2+H]+ 57.044725 0(0.44) N=CN=C True
78.0335 200 [C5H7N-3H]+ 78.033822 0(4.13) C=1C=CCNC1 True
83.0238 88 [C3H6N2O-3H]+ 83.023988 0(2.27) N=CN=COC True
100.0396 463 [C4H7NO2-H]+ 100.039302 0(2.97) N=C(OC)C=CO True
124.0508 164 [C5H7N3O-H]+ 124.050541 0(2.09) N=1C=CC(=NC1N)OC True
139.0056 287 [C6H7ClN2-3H]+ 139.005746 0(1.05) ClCN=C1C=CC=CN1 True
139.0381 183 [C5H7N3O2-2H]+ 139.037634 0(3.35) OC=1N=C(N=C(OC)C1)N False
139.0495 143 [C6H8N2O2-H]+ 139.050205 0.001(5.07) N=1C=NC(OC)=CC1OC True
141.0538 58 [C5H7N3O2]+ 141.053284 0.001(3.66) OC=1N=C(N=C(OC)C1)N False
151.0058 127 [C7H5ClN2-H]+ 151.005756 0(0.29) ClC=1N=C2C=CC=CN2C1 True
156.077 779 [C6H9N3O2+H]+ 156.07675 0(1.6) N=1C(=NC(OC)=CC1OC)N True
182.0557 169 [C7H9N3O3-H]+ 182.056018 0(1.75) O=CNC=1N=C(OC)C=C(N1)OC True
218.023 157 [C6H11N3O4S-3H]+ 218.023004 0(0.02) O=C(NC=NC=CCOC)NS(=O)=O True
231.995 277 [C7H6ClN3O2S+H]+ 231.9942 0.001(3.45) O=S(=O)(N)C1=C(Cl)N=C2C=CC=CN21 True
257.9739 999 [C8H6ClN3O3S-H]+ 257.973468 0(1.67) O=CNS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21 True
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
57.0447 0.5 53
78.0335 2.0 200
83.0238 0.9 88
98.9996 1.5 154
100.0396 4.5 463
124.0508 1.6 164
139.0056 2.8 287
139.0381 1.8 183
139.0495 1.4 143
141.0538 0.6 58
151.0058 1.2 127
152.0135 7.0 717
153.0214 5.7 585
156.077 7.6 779
178.0166 4.7 482
182.0557 1.7 169
218.023 1.5 157
231.995 2.7 277
257.9739 9.7 999
//
