MassBank Record: MSBNK-MSSJ-MSJ02660
ACCESSION: MSBNK-MSSJ-MSJ02660
RECORD_TITLE: Bensulfuron-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-000t-0900000000-69d84cf31192879cf2fb
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
83.0237 14 [C3H6N2O-3H]+ 83.023988 0(3.47) N=CN=COC True
91.0541 57 [C7H8-H]+ 91.054226 0(1.38) C=1C=CC(=CC1)C True
100.0391 7 [C4H7NO2-H]+ 100.039302 0(2.02) N=C(OC)C=CO True
119.0488 115 [C8H8O-H]+ 119.049144 0(2.89) O=CC=1C=CC=CC1C True
139.05 26 [C6H8N2O2-H]+ 139.050205 0(1.47) N=1C=NC(OC)=CC1OC True
149.0596 999 [C9H10O2-H]+ 149.059711 0(0.75) O=C(OC)C=1C=CC=CC1C True
156.0766 129 [C6H9N3O2+H]+ 156.07675 0(0.96) N=1C(=NC(OC)=CC1OC)N True
182.0559 709 [C7H9N3O3-H]+ 182.056018 0(0.65) O=CNC=1N=C(OC)C=C(N1)OC True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
83.0237 1.0 14
91.0541 4.4 57
100.0391 0.6 7
119.0488 8.9 115
134.0595 0.9 12
139.05 2.0 26
149.0596 77.0 999
156.0766 9.9 129
182.0559 54.6 709
272.1025 1.9 24
//
system version 2.2.8-SNAPSHOT