ACCESSION: MSBNK-Eawag-EQ311405
RECORD_TITLE: Heptenophos; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3114
CH$NAME: Heptenophos
CH$NAME: (6-chloranyl-7-bicyclo[3.2.0]hepta-3,6-dienyl) dimethyl phosphate
CH$NAME: Ragadan
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H12ClO4P
CH$EXACT_MASS: 250.01617
CH$SMILES: COP(=O)(OC)OC1=C(Cl)C2C=CCC12
CH$IUPAC: InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3
CH$LINK: CAS
23560-59-0
CH$LINK: CHEBI
38693
CH$LINK: PUBCHEM
CID:62773
CH$LINK: INCHIKEY
GBAWQJNHVWMTLU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
56515
CH$LINK: COMPTOX
DTXSID5042037
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.0238
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-004i-4900000000-f8804a9f5cfd49f5797f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.015 C5H2+ 1 62.0151 -2.28
63.023 C5H3+ 1 63.0229 0.37
64.9786 H2O2P+ 2 64.9787 -1.11
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.33
72.9839 C3H2Cl+ 2 72.984 -0.19
74.9996 C3H4Cl+ 2 74.9996 0.21
78.9943 CH4O2P+ 2 78.9943 -0.03
79.0542 C6H7+ 1 79.0542 0.17
89.0386 C7H5+ 1 89.0386 0.04
90.0464 C7H6+ 1 90.0464 -0.24
91.0542 C7H7+ 1 91.0542 -0.07
95.0491 C6H7O+ 1 95.0491 -0.54
96.9841 C5H2Cl+ 2 96.984 1.3
97.0049 CH6O3P+ 2 97.0049 0.34
98.9996 C5H4Cl+ 2 98.9996 0.16
112.9998 CH6O4P+ 2 112.9998 -0.19
125.0153 C7H6Cl+ 2 125.0153 0.45
127.0154 C2H8O4P+ 2 127.0155 -0.25
145.0262 C2H10O5P+ 1 145.026 1.33
202.9663 C7H5ClO3P+ 1 202.9659 2
203.974 C7H6ClO3P+ 1 203.9738 1.13
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
62.015 695303.3 3
63.023 6358066.3 28
64.9786 416618 1
65.0386 3437897.1 15
66.0464 1542860.4 6
72.9839 2382507.3 10
74.9996 1746898.9 7
78.9943 6051769.5 26
79.0542 489869.6 2
89.0386 85768407 381
90.0464 25491411.6 113
91.0542 1334004.9 5
95.0491 572850.3 2
96.9841 429170.9 1
97.0049 489659.8 2
98.9996 44169221.7 196
112.9998 27927233 124
125.0153 75231803.3 334
127.0154 224660391.7 999
145.0262 790566.1 3
202.9663 447856.4 1
203.974 700788.1 3
//
