ACCESSION: MSBNK-CASMI_2016-SM822501
RECORD_TITLE: Diphenyl phosphate; 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 8225
CH$NAME: Diphenyl phosphate
CH$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 11.185 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.0932
MS$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$SPLASH: splash10-0udi-2290000000-be72e31b72c268ffff00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0154 H5NP+ 1 50.0154 0.01
53.0388 C4H5+ 1 53.0386 4.56
55.0181 C3H3O+ 1 55.0178 3.9
60.081 C3H10N+ 1 60.0808 3.03
77.0386 C6H5+ 1 77.0386 0.62
81.0336 C5H5O+ 1 81.0335 1.41
81.0699 C6H9+ 1 81.0699 0.56
94.0413 C6H6O+ 1 94.0413 0.04
95.0492 C6H7O+ 1 95.0491 0.44
98.9842 H4O4P+ 1 98.9842 -0.05
105.0448 C6H5N2+ 1 105.0447 0.39
109.0649 C7H9O+ 1 109.0648 1.26
129.0101 C5H6O2P+ 1 129.01 0.46
151.0542 C12H7+ 1 151.0542 -0.23
152.0621 C12H8+ 1 152.0621 0.4
153.0699 C12H9+ 1 153.0699 0.23
157.005 C6H6O3P+ 1 157.0049 0.82
168.0571 C12H8O+ 1 168.057 0.85
169.0649 C12H9O+ 1 169.0648 0.77
171.0806 C12H11O+ 1 171.0804 1.08
175.0156 C6H8O4P+ 1 175.0155 0.62
179.0605 C12H7N2+ 1 179.0604 0.48
181.0762 C12H9N2+ 1 181.076 1.19
215.0257 C12H8O2P+ 1 215.0256 0.25
233.0364 C12H10O3P+ 1 233.0362 0.61
251.0469 C12H12O4P+ 1 251.0468 0.46
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
50.0154 114810.6 3
53.0388 1124529.2 35
55.0181 58911.3 1
60.081 62468.1 1
77.0386 2252634.8 71
81.0336 114541.2 3
81.0699 48669 1
94.0413 329157.5 10
95.0492 6125177.5 195
98.9842 71700.5 2
105.0448 1424667.1 45
109.0649 62006 1
129.0101 67121 2
151.0542 81236.7 2
152.0621 2807952.2 89
153.0699 3937643.2 125
157.005 300097.8 9
168.0571 293103.4 9
169.0649 209098.4 6
171.0806 205619.6 6
175.0156 1767066.9 56
179.0605 90371.6 2
181.0762 59779.1 1
215.0257 422123.9 13
233.0364 2884536.5 92
251.0469 31278444 999
//
