ACCESSION: MSBNK-MSSJ-MSJ02487
RECORD_TITLE: Imazosulfuron; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0a4i-0970000000-96870870b4b5b2c608f9
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  100.0392 127 [C4H7NO2-H]+ 100.039302 0(1.02) N=C(OC)C=CO True
  139.0056 143 [C6H7ClN2-3H]+ 139.005746 0(1.05) ClCN=C1C=CC=CN1 True
  151.0058 89 [C7H5ClN2-H]+ 151.005756 0(0.29) ClC=1N=C2C=CC=CN2C1 True
  153.0214 324 [C7H5ClN2+H]+ 153.021406 0(0.04) ClC=1N=C2C=CC=CN2C1 True
  156.0768 706 [C6H9N3O2+H]+ 156.07675 0(0.32) N=1C(=NC(OC)=CC1OC)N True
  182.0562 156 [C7H9N3O3-H]+ 182.056018 0(1) O=CNC=1N=C(OC)C=C(N1)OC True
  218.0232 188 [C6H11N3O4S-3H]+ 218.023004 0(0.9) O=C(NC=NC=CCOC)NS(=O)=O True
  231.9943 267 [C7H6ClN3O2S+H]+ 231.9942 0(0.43) O=S(=O)(N)C1=C(Cl)N=C2C=CC=CN21 True
  257.9735 999 [C8H6ClN3O3S-H]+ 257.973468 0(0.12) O=CNS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21 True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  100.0392 3.3 127
  139.0056 3.7 143
  151.0058 2.3 89
  152.0137 3.1 118
  153.0214 8.5 324
  156.0768 18.4 706
  178.0168 3.5 134
  182.0562 4.1 156
  218.0232 4.9 188
  231.9943 7.0 267
  257.9735 26.1 999
//