ACCESSION: MSBNK-MSSJ-MSJ02603
RECORD_TITLE: Halosulfuron methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-001r-3900000000-d7ab793e5e395608db3c
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  71.0605 41 [C3H8N2-H]+ 71.060375 0(1.76) N(=C)N(C)C True
  83.0241 852 [C3H6N2O-3H]+ 83.023988 0(1.35) N=CN=COC True
  93.0085 66 [C4H8N2O-7H]+ 93.008336 0(1.76) O=CC=CN(N)C True
  100.039 47 [C4H7NO2-H]+ 100.039302 0(3.02) N=C(O)C=COC True
  139.0503 993 [C6H8N2O2-H]+ 139.050205 0(0.68) N=1C=NC(OC)=CC1OC True
  182.0561 999 [C7H9N3O3-H]+ 182.056018 0(0.45) O=CNC=1N=C(OC)C=C(N1)OC True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  71.0605 0.7 41
  83.0241 15.1 852
  93.0085 1.2 66
  100.039 0.8 47
  139.0503 17.6 993
  157.061 4.9 277
  182.0561 17.7 999
//