MassBank Record: MSBNK-MSSJ-MSJ00015
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
//