MassBank Record: MSJ00015



 Chlorpyrifos; ESI-ITFT; MS; Positive 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00015
RECORD_TITLE: Chlorpyrifos; ESI-ITFT; MS; Positive
DATE: 2016.01.19 (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 //

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