MassBank Record: MSJ00238

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Bensulfuron-methyl; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSJ00238
RECORD_TITLE: Bensulfuron-methyl; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 409.0823
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-1900000000-d9779d27b462151beb08
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  41.9982 1.275 167
  65.0141 0.492 64
  65.9982 0.254 33
  102.0346 0.526 69
  107.0122 0.302 40
  122.0356 0.89 116
  132.0451 0.853 112
  139.0385 0.695 91
  154.0618 7.633 999
  196.0071 1.767 231
//