MassBank Record: MSJ00016



 Chlorpyrifos; ESI-ITFT; MS2; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00016
RECORD_TITLE: Chlorpyrifos; ESI-ITFT; MS2; [M+H]+
DATE: 2016.01.19 (2014.07.22)
AUTHORS: , CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_9 MS2 data
COMMENT: [MS1] MSJ00015

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$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 349.93465 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-006t-0916000000-e5066adbf2b26421940a PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 96.95085 11001 7 114.96142 841714 553 124.98212 30239 20 132.97193 3654 2 142.99266 55890 37 153.01348 160312 105 171.02398 618731 407 172.02731 2599 2 188.92947 1657 1 197.92748 1519359 999 197.94416 1478 1 198.9308 9072 6 213.90458 11943 8 225.95878 15931 10 241.9359 2183 1 275.86044 16512 11 293.87101 550314 362 294.87464 3554 2 303.89174 26052 17 305.92517 1930 1 321.88522 3326 2 321.90224 1063710 699 321.91889 3460 2 321.92797 1485 1 322.90593 10373 7 349.18336 3638 2 349.79067 3665 2 349.93349 948212 623 350.93711 12565 8 366.80088 11456 8 367.80119 87667 58 368.79739 6865 5 //

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