ACCESSION: MSBNK-MSSJ-MSJ02485
RECORD_TITLE: Imazosulfuron; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 20V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0pc0-0790000000-b019c29925a43ec0c01d
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  153.0216 941 [C7H5ClN2+H]+ 153.021406 0(1.27) ClC=1N=C2C=CC=CN2C1 True
  156.0769 999 [C6H9N3O2+H]+ 156.07675 0(0.96) N=1C(=NC(OC)=CC1OC)N True
  182.0563 279 [C7H9N3O3-H]+ 182.056018 0(1.55) O=CNC=1N=C(OC)C=C(N1)OC True
  214.9686 184 [C7H5ClN2O2S-H]+ 214.967655 0.001(4.4) O=S(=O)C1=C(Cl)N=C2C=CC=CN21 True
  218.0233 121 [C6H11N3O4S-3H]+ 218.023004 0(1.36) O=C(NC=NC=CCOC)NS(=O)=O True
  231.9946 653 [C7H6ClN3O2S+H]+ 231.9942 0(1.73) O=S(=O)(N)C1=C(Cl)N=C2C=CC=CN21 True
  257.9738 804 [C8H6ClN3O3S-H]+ 257.973468 0(1.29) O=CNS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21 True
  261.0293 605 [C7H10N4O5S-H]+ 261.028827 0(1.81) O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)=O True
  413.0416 89 [C14H13ClN6O5S+H]+ 413.042952 0.001(3.27) O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)(=O)C2=C(Cl)N=C3C=CC=CN32 True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  153.0216 25.1 941
  156.0769 26.7 999
  182.0563 7.5 279
  214.9686 4.9 184
  218.0233 3.2 121
  231.9946 17.4 653
  257.9738 21.5 804
  261.0293 16.2 605
  279.0394 3.6 136
  413.0416 2.4 89
//