ACCESSION: MSBNK-UFZ-UF417501
RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4175
CH$NAME: Triphenylphosphate
CH$NAME: Triphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15O4P
CH$EXACT_MASS: 326.0708
CH$SMILES: O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1
CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
CH$LINK: CAS
115-86-6
CH$LINK: CHEBI
35033
CH$LINK: KEGG
C14235
CH$LINK: PUBCHEM
CID:8289
CH$LINK: INCHIKEY
XZZNDPSIHUTMOC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7988
CH$LINK: COMPTOX
DTXSID1021952
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.251 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.0788
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
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 2.2.1
PK$SPLASH: splash10-0udi-2890000000-b106b864251e96ca396b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0388 C6H5+ 1 77.0386 2.49
93.0338 C6H5O+ 1 93.0335 3.03
95.0494 C6H7O+ 1 95.0491 3.23
98.9846 H4O4P+ 1 98.9842 4.07
105.0451 C6H5N2+ 1 105.0447 3.13
121.0284 C7H5O2+ 1 121.0284 -0.16
138.9948 C6H4O2P+ 1 138.9943 3.32
141.0703 C11H9+ 1 141.0699 2.7
151.0549 C12H7+ 1 151.0542 4.19
152.0625 C12H8+ 1 152.0621 3.22
153.0704 C12H9+ 1 153.0699 3.15
157.0055 C6H6O3P+ 1 157.0049 3.6
168.0576 C12H8O+ 1 168.057 3.59
169.0654 C12H9O+ 1 169.0648 3.63
170.0732 C12H10O+ 1 170.0726 3.5
171.0811 C12H11O+ 1 171.0804 3.98
175.0162 C6H8O4P+ 1 175.0155 3.89
179.061 C12H7N2+ 1 179.0604 3.47
181.0769 C10H14OP+ 1 181.0777 -4.41
187.0313 C11H8OP+ 1 187.0307 3.07
202.0787 C16H10+ 1 202.0777 4.9
203.0866 C12H14NP+ 1 203.0858 3.63
215.0263 C12H8O2P+ 1 215.0256 3.09
226.0786 C18H10+ 1 226.0777 3.95
227.0863 C18H11+ 1 227.0855 3.58
228.0942 C18H12+ 1 228.0934 3.54
229.102 C18H13+ 1 229.1012 3.71
233.0369 C12H10O3P+ 1 233.0362 3.07
251.0477 C12H12O4P+ 1 251.0468 3.64
291.0578 C18H12O2P+ 1 291.0569 2.98
309.0673 C18H14O3P+ 1 309.0675 -0.61
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
77.0388 510520.3 643
93.0338 11503.3 14
95.0494 104872.2 132
98.9846 5690.6 7
105.0451 205113.1 258
121.0284 5989.4 7
138.9948 17426.9 21
141.0703 8228.4 10
151.0549 48976.4 61
152.0625 693428.4 874
153.0704 784360.4 989
157.0055 11559 14
168.0576 135318.5 170
169.0654 33813.9 42
170.0732 9216.7 11
171.0811 46397.1 58
175.0162 48609.1 61
179.061 46804.2 59
181.0769 15075.5 19
187.0313 30379.8 38
202.0787 24063.2 30
203.0866 5712.2 7
215.0263 486869.8 614
226.0786 6745.1 8
227.0863 42670.2 53
228.0942 270543.6 341
229.102 78478.4 98
233.0369 648289.3 817
251.0477 792009.4 999
291.0578 16896.3 21
309.0673 9329.5 11
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