ACCESSION: MSBNK-MSSJ-MSJ00247
RECORD_TITLE: Imazosulfuron; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 411.0278
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-016r-9200000000-3715cad8c138e3ae8f20
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  41.0141 0.101 62
  64.0063 0.117 72
  65.0141 0.462 284
  65.9981 1.622 999
  77.9651 1.159 714
  90.0093 0.104 64
  107.0121 0.653 402
  122.0355 0.34 209
  151.0064 0.172 106
//