ACCESSION: MSBNK-Antwerp_Univ-AN119803
RECORD_TITLE: Para-hydroxy triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 15eV; R=7000; [M+H]+
DATE: 2021.08.11
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1198
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Para-hydroxy triphenyl phosphate
CH$NAME: 4-Hydroxyphenyl diphenyl phosphate
CH$NAME: (4-hydroxyphenyl) diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15O5P
CH$EXACT_MASS: 342.0657
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C18H15O5P/c19-15-11-13-18(14-12-15)23-24(20,21-16-7-3-1-4-8-16)22-17-9-5-2-6-10-17/h1-14,19H
CH$LINK: PUBCHEM
CID:57058026
CH$LINK: INCHIKEY
NOPNBQOZUKISRP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
58804773
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1197
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min
MS$FOCUSED_ION: BASE_PEAK 343.0735
MS$FOCUSED_ION: PRECURSOR_M/Z 343.073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 106831.37
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1
PK$SPLASH: splash10-0006-0119000000-660d085935df2b18bc4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0223 C4H3+ 1 51.0229 -12.55
65.0384 C5H5+ 1 65.0386 -3.31
77.0386 C6H5+ 1 77.0386 0.42
93.0342 C6H5O+ 1 93.0335 7.51
109.0286 C6H5O2+ 1 109.0284 1.94
112.0447 C6H9P+ 1 112.0436 9.05
141.0102 C6H6O2P+ 1 141.01 1.65
141.07 C11H9+ 2 141.0699 1.05
152.0614 C12H8+ 2 152.0621 -4.09
153.0689 C12H9+ 2 153.0699 -6.24
155.9966 C6H5O3P+ 2 155.9971 -3
168.0556 C5H13O4P+ 2 168.0546 5.83
169.0644 C12H9O+ 2 169.0648 -2.56
170.072 C12H10O+ 2 170.0726 -3.52
175.0166 C6H8O4P+ 2 175.0155 6.26
185.0601 C12H9O2+ 2 185.0597 2.4
187.0746 C12H11O2+ 2 187.0754 -3.92
191.0098 C6H8O5P+ 2 191.0104 -2.87
202.0785 C16H10+ 2 202.0777 3.79
215.0248 C12H8O2P+ 1 215.0256 -3.79
217.0999 C17H13+ 1 217.1012 -5.69
226.0792 C18H10+ 3 226.0777 6.46
227.0857 C18H11+ 2 227.0855 0.58
231.0213 C12H8O3P+ 1 231.0206 3.26
233.0348 C12H10O3P+ 1 233.0362 -6.22
244.0862 C18H12O+ 1 244.0883 -8.52
245.097 C18H13O+ 1 245.0961 3.86
249.0315 C12H10O4P+ 1 249.0311 1.69
251.0463 C12H12O4P+ 1 251.0468 -1.75
267.0421 C12H12O5P+ 1 267.0417 1.65
268.0434 C12H13O5P+ 1 268.0495 -22.8
307.0499 C18H12O3P+ 1 307.0519 -6.36
325.0602 C18H14O4P+ 1 325.0624 -6.81
343.0739 C18H16O5P+ 1 343.073 2.55
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
51.0223 258.8 3
65.0384 377.4 5
77.0386 2008.8 30
93.0342 312.4 4
109.0286 2112.8 32
112.0447 244.3 3
141.0102 774.2 11
141.07 3664.5 55
152.0614 873.7 13
153.0689 1719.8 26
155.9966 374.7 5
168.0556 307 4
169.0644 1623.6 24
170.072 661.9 10
175.0166 609.2 9
185.0601 277.7 4
187.0746 532.1 8
191.0098 213 3
202.0785 519.7 7
215.0248 1265.2 19
217.0999 461.2 7
226.0792 664.9 10
227.0857 636.1 9
231.0213 2090 31
233.0348 1517.7 23
244.0862 202.8 3
245.097 366.3 5
249.0315 3300.5 50
251.0463 755.4 11
267.0421 2297.9 35
268.0434 209.6 3
307.0499 538.7 8
325.0602 219.3 3
343.0739 65568.8 999
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