ACCESSION: MSBNK-MSSJ-MSJ00015
RECORD_TITLE: Chlorpyrifos; ESI-ITFT; MS; Positive
DATE: 2016.01.19 (Created 2014.07.22)
AUTHORS: CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_9 MS1 data
COMMENT: [MS2] MSJ00016

CH$NAME: Chlorpyrifos
CH$COMPOUND_CLASS: Non-Natural Product; Agrochemicals
CH$FORMULA: C₉H₁₁Cl₃NO₃PS
CH$EXACT_MASS: 348.92628
CH$SMILES: CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
CH$LINK: CHEMSPIDER 2629
CH$LINK: PUBCHEM CID:2730
CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4020458

AC$INSTRUMENT: LTQ Orbitap Velos (Thermofisher Scientific)
AC$INSTRUMENT_TYPE: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-0udj-0009000000-3f0d986e41b471554556
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  349.93369 9053916 999
  350.93724 742447 82
  351.93064 8689414 959
  352.93415 714971 79
  353.92753 2715014 300
  354.93108 219837 24
  355.92439 308899 34
  356.92782 6929 1
//