ACCESSION: MSBNK-MSSJ-MSJ02670
RECORD_TITLE: Bensulfuron-methyl; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 60V
DATE: 2022.03.14
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$NAME: Bensulfuron-methyl
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₁₈N₄O₇S
CH$EXACT_MASS: 410.08962
CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC
CH$IUPAC: InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)
CH$LINK: CAS 83055-99-6
CH$LINK: CHEMSPIDER 49630
CH$LINK: INCHIKEY XMQFTWRPUQYINF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:54960

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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 31.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 409.082343
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-1073-3900000000-298840c61e4e0efb2ecd
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.0147 58 [CH4N2-3H]- 41.014522 0(4.33) N=CN True
  41.9986 739 [CH3NO-3H]- 41.998539 0(1.46) O=CN True
  65.0146 430 [C3H6N2-5H]- 65.014524 0(1.17) N(C=C)=CN True
  65.9985 325 [C3H7NO-7H]- 65.998538 0(0.58) N(=C)COC True
  82.017 84 [C3H6N2O-4H]- 82.01726 0(3.17) N=CN=COC False
  90.0101 83 [C4H5N3-5H]- 90.009771 0(3.66) N=1C=CC=NC1N True
  107.013 705 [C4H5N3O-4H]- 107.012507 0(4.61) OC1=NC(=NC=C1)N False
  122.0361 912 [C5H7N3O-3H]- 122.035988 0(0.92) N=1C=CC(=NC1N)OC True
  124.052 114 [C5H7N3O-H]- 124.051638 0(2.92) N=1C=CC(=NC1N)OC True
  139.0389 720 [C5H7N3O2-2H]- 139.038732 0(1.21) OC=1N=C(N=C(OC)C1)N False
  154.0623 999 [C6H9N3O2-H]- 154.062197 0(0.67) N=1C(=NC(OC)=CC1OC)N True
  196.0072 233 [C8H9NO3S-3H]- 196.007393 0(0.98) O=CNS(=O)(=O)CC=1C=CC=CC1 True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.0147 0.3 58
  41.9986 4.2 739
  65.0146 2.5 430
  65.9985 1.9 325
  82.017 0.5 84
  90.0101 0.5 83
  102.035 1.4 245
  107.013 4.0 705
  122.0361 5.2 912
  124.052 0.7 114
  132.0456 1.5 267
  139.0389 4.1 720
  154.0623 5.7 999
  196.0072 1.3 233
//