ACCESSION: MSBNK-CASMI_2016-SM881501
RECORD_TITLE: Diphenylphosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8815
CH$NAME: Diphenylphosphate
CH$NAME: Diphenyl hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11O4P
CH$EXACT_MASS: 250.03950
CH$SMILES: OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)
CH$LINK: CAS
838-85-7
CH$LINK: PUBCHEM
CID:13282
CH$LINK: INCHIKEY
ASMQGLCHMVWBQR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
12722
CH$LINK: COMPTOX
DTXSID1048207
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.166 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.093
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0468
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0udi-2390000000-607557e96ba39a755904
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 4.47
53.0388 C4H5+ 1 53.0386 4.2
77.0386 C6H5+ 1 77.0386 0.22
81.0336 C5H5O+ 1 81.0335 0.76
94.0413 C6H6O+ 1 94.0413 -0.12
95.0492 C6H7O+ 1 95.0491 0.12
98.9842 H4O4P+ 1 98.9842 0.03
105.0447 C6H5N2+ 1 105.0447 0.17
109.0647 C7H9O+ 1 109.0648 -1.05
129.01 C5H6O2P+ 1 129.01 0.11
151.0539 C12H7+ 1 151.0542 -1.85
152.0621 C12H8+ 1 152.0621 0
153.0699 C12H9+ 1 153.0699 -0.07
157.0049 C6H6O3P+ 1 157.0049 -0.06
168.0569 C12H8O+ 1 168.057 -0.15
169.0648 C12H9O+ 1 169.0648 -0.13
171.0804 C12H11O+ 1 171.0804 -0.17
175.0155 C6H8O4P+ 1 175.0155 0.27
179.0603 C12H7N2+ 1 179.0604 -0.2
181.0758 C12H9N2+ 1 181.076 -1
215.0256 C12H8O2P+ 1 215.0256 -0.03
233.0363 C12H10O3P+ 1 233.0362 0.29
251.0468 C12H12O4P+ 1 251.0468 0.1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
50.0153 93551.4 2
53.0388 1167803.1 36
77.0386 2136487.8 67
81.0336 138553.6 4
94.0413 365483.7 11
95.0492 6713321.5 212
98.9842 114303.3 3
105.0447 1426512.9 45
109.0647 65993.7 2
129.01 70208.5 2
151.0539 59386.7 1
152.0621 2877919 91
153.0699 4202043.5 133
157.0049 263347.2 8
168.0569 300612.1 9
169.0648 234161.7 7
171.0804 253115.4 8
175.0155 1990930.6 63
179.0603 68074.6 2
181.0758 69410.4 2
215.0256 410639 13
233.0363 2950708 93
251.0468 31530964 999
//
