ACCESSION: MSBNK-MSSJ-MSJ02666
RECORD_TITLE: Bensulfuron-methyl; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 20V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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 31.6 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$SPLASH: splash10-0udl-0930000000-a8cab742e92d6bed2347
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.9986 239 [CH3NO-3H]- 41.998539 0(1.46) O=CN True
  154.0623 999 [C6H9N3O2-H]- 154.062197 0(0.67) N=1C(=NC(OC)=CC1OC)N True
  196.0073 559 [C8H9NO3S-3H]- 196.007393 0(0.47) O=CNS(=O)(=O)CC=1C=CC=CC1 True
  254.0129 881 [C10H11NO5S-3H]- 254.012871 0(0.12) O=CNS(=O)(=O)CC=1C=CC=CC1C(=O)OC True
  409.0828 170 [C16H18N4O7S-H]- 409.082354 0(1.09) O=C(OC)C=1C=CC=CC1CS(=O)(=O)NC(=O)NC2=NC(OC)=CC(=N2)OC True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  41.9986 5.4 239
  132.0453 1.4 61
  154.0623 22.7 999
  190.0508 17.2 755
  196.0073 12.7 559
  254.0129 20.0 881
  409.0828 3.9 170
//