ACCESSION: MSBNK-MSSJ-MSJ02486
RECORD_TITLE: Imazosulfuron; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0a4i-0790000000-8738f71bb8cd521f296c
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  100.0389 59 [C4H7NO2-H]+ 100.039302 0(4.02) N=C(OC)C=CO True
  139.005 76 [C6H7ClN2-3H]+ 139.005746 0.001(5.37) ClCN=C1C=CC=CN1 True
  151.0058 64 [C7H5ClN2-H]+ 151.005756 0(0.29) ClC=1N=C2C=CC=CN2C1 True
  153.0213 452 [C7H5ClN2+H]+ 153.021406 0(0.69) ClC=1N=C2C=CC=CN2C1 True
  156.0766 793 [C6H9N3O2+H]+ 156.07675 0(0.96) N=1C(=NC(OC)=CC1OC)N True
  182.0558 227 [C7H9N3O3-H]+ 182.056018 0(1.2) O=CNC=1N=C(OC)C=C(N1)OC True
  214.9678 164 [C7H5ClN2O2S-H]+ 214.967655 0(0.68) O=S(=O)C1=C(Cl)N=C2C=CC=CN21 True
  218.0229 335 [C6H11N3O4S-3H]+ 218.023004 0(0.48) O=C(NC=NC=CCOC)NS(=O)=O True
  231.9938 398 [C7H6ClN3O2S+H]+ 231.9942 0(1.72) O=S(=O)(N)C1=C(Cl)N=C2C=CC=CN21 True
  257.9734 999 [C8H6ClN3O3S-H]+ 257.973468 0(0.27) O=CNS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21 True
  261.0285 247 [C7H10N4O5S-H]+ 261.028827 0(1.25) O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)=O True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  100.0389 1.5 59
  139.005 1.9 76
  151.0058 1.6 64
  153.0213 11.5 452
  156.0766 20.2 793
  167.0005 3.1 121
  182.0558 5.8 227
  214.9678 4.2 164
  218.0229 8.5 335
  231.9938 10.1 398
  257.9734 25.5 999
  261.0285 6.3 247
//