ACCESSION: MSBNK-Eawag-EQ311403
RECORD_TITLE: Heptenophos; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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-1900000000-ef1105a50f810b10cd69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 -0.1
65.0387 C5H5+ 1 65.0386 1.59
66.0465 C5H6+ 1 66.0464 1.34
72.9839 C3H2Cl+ 2 72.984 -0.06
78.9944 CH4O2P+ 2 78.9943 0.35
79.0542 C6H7+ 1 79.0542 0.04
89.0386 C7H5+ 1 89.0386 0.15
90.0464 C7H6+ 1 90.0464 -0.02
91.0542 C7H7+ 1 91.0542 0.04
98.9996 C5H4Cl+ 2 98.9996 0.16
103.0541 C8H7+ 1 103.0542 -0.84
105.07 C8H9+ 1 105.0699 1.17
112.9998 CH6O4P+ 2 112.9998 0.07
121.0647 C8H9O+ 1 121.0648 -0.42
125.0154 C7H6Cl+ 2 125.0153 0.85
127.0155 C2H8O4P+ 2 127.0155 -0.17
135.0805 C9H11O+ 1 135.0804 0.73
145.0263 C2H10O5P+ 1 145.026 1.61
203.9738 C7H6ClO3P+ 1 203.9738 0.1
215.0467 C9H12O4P+ 1 215.0468 -0.47
218.9971 C8H9ClO3P+ 1 218.9972 -0.75
251.0237 C9H13ClO4P+ 1 251.0234 0.92
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
63.0229 1132152.8 3
65.0387 421583.5 1
66.0465 459392.1 1
72.9839 610204.1 1
78.9944 1308459.6 4
79.0542 494260.5 1
89.0386 46118514.3 142
90.0464 5803950.4 17
91.0542 874838.2 2
98.9996 13714430.6 42
103.0541 445388.1 1
105.07 888682.7 2
112.9998 5128506.2 15
121.0647 1177087.6 3
125.0154 161232977.8 499
127.0155 322343217.9 999
135.0805 421739.2 1
145.0263 988780.2 3
203.9738 764662.7 2
215.0467 706751.6 2
218.9971 817858 2
251.0237 897670.7 2
//
