ACCESSION: MSBNK-MSSJ-MSJ02659
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 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 31.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 411.096897
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01pk-0900200000-5e38a0ecd7298d3a830d
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  91.0541 34 [C7H8-H]+ 91.054226 0(1.38) C=1C=CC(=CC1)C True
  119.049 45 [C8H8O-H]+ 119.049144 0(1.21) O=CC=1C=CC=CC1C True
  149.0593 999 [C9H10O2-H]+ 149.059711 0(2.76) O=C(OC)C=1C=CC=CC1C True
  156.0763 86 [C6H9N3O2+H]+ 156.07675 0(2.88) N=1C(=NC(OC)=CC1OC)N True
  182.0556 729 [C7H9N3O3-H]+ 182.056018 0(2.3) O=CNC=1N=C(OC)C=C(N1)OC True
  213.0216 112 [C9H10O4S-H]+ 213.02161 0(0.05) O=C(OC)C=1C=CC=CC1CS(=O)=O True
  411.0963 479 [C16H18N4O7S+H]+ 411.096907 0.001(1.48) 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.
  91.0541 1.7 34
  119.049 2.3 45
  149.0593 50.8 999
  156.0763 4.4 86
  182.0556 37.1 729
  213.0216 5.7 112
  411.0963 24.4 479
//