MassBank Record: MSJ00016

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Chlorpyrifos; ESI-ITFT; MS2; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSJ00016
RECORD_TITLE: Chlorpyrifos; ESI-ITFT; MS2; [M+H]+
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 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
//