MassBank Record: MSBNK-MSSJ-MSJ00016
ACCESSION: MSBNK-MSSJ-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
//