MassBank Record: MSBNK-MSSJ-MSJ00239
ACCESSION: MSBNK-MSSJ-MSJ00239
RECORD_TITLE: Bensulfuron-methyl; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
DATE: 2020.03.18
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: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.
CH$NAME: Bensulfuron-methyl
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C16H18N4O7S
CH$EXACT_MASS: 410.0896
CH$SMILES: COc1cc(nc(n1)NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC)OC
CH$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$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 409.0818
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0lkc-5900000000-d342ea365a4ff7a54a91
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
41.9982 0.978 878
64.0063 0.069 62
65.0141 0.686 616
65.9981 0.884 793
82.0169 0.107 96
90.0094 0.124 111
97.0403 0.068 61
102.0345 0.287 258
107.0121 0.795 713
122.0355 1.113 999
124.0513 0.127 114
132.0451 0.297 267
139.0383 0.694 623
154.0617 1.078 968
196.007 0.24 215
//
system version 2.2.8-SNAPSHOT