ACCESSION: MSBNK-MSSJ-MSJ02599
RECORD_TITLE: Halosulfuron methyl; 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$NAME: Halosulfuron methyl
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₃H₁₅ClN₆O₇S
CH$EXACT_MASS: 434.041146
CH$SMILES: CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
CH$IUPAC: InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)
CH$LINK: CAS 100784-20-1
CH$LINK: CHEMSPIDER 82861
CH$LINK: INCHIKEY FMGZEUWROYGLAY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:91763

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 33.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 435.048423
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900300000-c027a545e617d9aac4d4
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  83.0237 6 [C3H6N2O-3H]+ 83.023988 0(3.47) N=CN=COC True
  139.0505 12 [C6H8N2O2-H]+ 139.050205 0(2.12) N=1C=NC(OC)=CC1OC True
  156.0771 35 [C6H9N3O2+H]+ 156.07675 0(2.24) N=1C(=NC(OC)=CC1OC)N True
  182.056 999 [C7H9N3O3-H]+ 182.056018 0(0.1) O=CNC=1N=C(OC)C=C(N1)OC True
  221.9737 23 [C5H6ClN3O3S-H]+ 221.973468 0(1.04) O=CNS(=O)(=O)C1=CC(Cl)=NN1C True
  403.0225 235 [C12H13ClN6O6S-H]+ 403.022205 0(0.73) O=CC=1C(Cl)=NN(C1S(=O)(=O)NC(=O)NC=2N=C(OC)C=C(N2)OC)C True
  435.0476 143 [C13H15ClN6O7S+H]+ 435.048414 0.001(1.87) O=C(OC)C=1C(Cl)=NN(C1S(=O)(=O)NC(=O)NC=2N=C(OC)C=C(N2)OC)C True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  83.0237 0.5 6
  139.0505 1.0 12
  156.0771 3.0 35
  182.056 85.7 999
  221.9737 2.0 23
  403.0225 20.2 235
  435.0476 12.2 143
//