ACCESSION: MSBNK-MSSJ-MSJ00246
RECORD_TITLE: Imazosulfuron; 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$NAME: Imazosulfuron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₄H₁₃ClN₆O₅S
CH$EXACT_MASS: 412.0356
CH$SMILES: COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2c(nc3n2cccc3)Cl)OC
CH$IUPAC: InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)
CH$LINK: CAS 122548-33-8
CH$LINK: CHEMSPIDER 83451
CH$LINK: INCHIKEY NAGRVUXEKKZNHT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:92433

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$FOCUSED_ION: PRECURSOR_M/Z 411.0283
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0g29-8900000000-8758a774c999cb5890c2
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0141 1.08401 371
  65.9981 1.42578 488
  77.9651 2.9208 999
  82.0169 0.1732 59
  90.0094 0.20511 70
  107.0121 1.28091 438
  122.0355 1.76705 604
  139.0383 1.08559 371
  151.0065 0.60884 208
  154.0617 1.56687 536
//