ACCESSION: MSBNK-MSSJ-MSJ02610
RECORD_TITLE: Halosulfuron methyl; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 50V
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 433.033869
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0fb9-8910000000-063f7c45049d8fa143dc
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  34.9693 22 [CH4N2-9H]- 34.967572 0.002(49.41) N(=C)N True
  65.0148 58 [C3H8N2-7H]- 65.014522 0(4.28) N(=C)N(C)C True
  65.9988 39 [C3H7NO-7H]- 65.998538 0(3.97) N(=C)COC True
  77.9657 999 [H3NO2S-3H]- 77.965523 0(2.28) O=S(=O)N True
  122.0361 225 [C5H7N3O-3H]- 122.035988 0(0.92) N=1C=CC(=NC1N)OC True
  139.0388 163 [C5H7N3O2-2H]- 139.038732 0(0.49) OC=1N=C(N=C(OC)C1)N False
  154.0624 668 [C6H9N3O2-H]- 154.062197 0(1.32) N=1C(=NC(OC)=CC1OC)N True
  219.9592 69 [C5H6ClN3O3S-3H]- 219.958916 0(1.29) O=CC=1C(Cl)=NN(C1S(=O)(=O)N)C True
  251.9852 106 [C6H8ClN3O4S-H]- 251.985125 0(0.3) O=C(OC)C=1C(Cl)=NN(C1S(=O)(=O)N)C True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  34.9693 0.7 22
  65.0148 1.8 58
  65.9988 1.2 39
  77.9657 30.3 999
  107.0127 2.9 95
  122.0361 6.8 225
  139.0388 4.9 163
  154.0624 20.3 668
  219.9592 2.1 69
  251.9852 3.2 106
//