MassBank Record: MSJ00234

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Bensulfuron-methyl; ESI-QTOF; MS; NEGATIVE

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

ACCESSION: MSJ00234
RECORD_TITLE: Bensulfuron-methyl; ESI-QTOF; MS; NEGATIVE
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-052r-0190200000-ac79773692bd41b6ce56
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  149.0604 65.142 131
  157.123 24.242 49
  171.1386 33.202 67
  199.1697 63.194 127
  212.0744 29.863 60
  218.167 29.386 59
  219.1745 48.632 98
  220.1462 59.36 120
  227.2009 75.178 152
  241.2166 35.078 71
  253.2165 45.466 92
  254.0121 52.882 107
  255.2322 81.056 164
  281.2478 28.875 58
  286.0378 495.178 999
  287.0415 65.339 132
  409.0808 207.798 419
  410.084 40.227 81
//