MassBank Record: MSBNK-MSSJ-MSJ02670
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
//