ACCESSION: MSBNK-Antwerp_Univ-AN119809
RECORD_TITLE: Para-hydroxy triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 45eV; 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 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1400
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min
MS$FOCUSED_ION: BASE_PEAK 343.0731
MS$FOCUSED_ION: PRECURSOR_M/Z 343.073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 100412.38
MS$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$SPLASH: splash10-016r-6900000000-45f7b4a4c6b5229f6037
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0236 C4H3+ 1 51.0229 12.79
53.0392 C4H5+ 1 53.0386 12.26
65.0387 C5H5+ 1 65.0386 2.32
77.0386 C6H5+ 1 77.0386 0.45
81.0334 C5H5O+ 1 81.0335 -1.53
91.0537 C7H7+ 2 91.0542 -5.3
93.0328 C6H5O+ 1 93.0335 -7.01
94.0406 C6H6O+ 1 94.0413 -7.46
95.0478 C6H7O+ 1 95.0491 -14.04
109.028 C6H5O2+ 1 109.0284 -3.42
110.0358 C6H6O2+ 1 110.0362 -3.74
111.0445 C6H7O2+ 1 111.0441 4.33
115.0541 C9H7+ 2 115.0542 -0.7
127.0543 C10H7+ 2 127.0542 0.68
128.0622 C10H8+ 2 128.0621 1.01
138.994 C6H4O2P+ 1 138.9943 -2.74
139.0546 C11H7+ 2 139.0542 2.9
140.0615 C11H8+ 2 140.0621 -4.15
141.0693 C11H9+ 2 141.0699 -4.22
150.0468 C12H6+ 2 150.0464 2.58
151.0544 C12H7+ 2 151.0542 1.44
152.0615 C12H8+ 2 152.0621 -3.71
153.0694 C12H9+ 2 153.0699 -3.07
155.0478 C4H12O4P+ 2 155.0468 6.49
155.9957 C6H5O3P+ 2 155.9971 -9.16
157.002 C6H6O3P+ 1 157.0049 -18.32
167.0466 C5H12O4P+ 2 167.0468 -0.98
168.0568 C12H8O+ 2 168.057 -0.86
169.0634 C5H14O4P+ 2 169.0624 5.61
175.016 C6H8O4P+ 2 175.0155 3.09
184.0504 C5H13O5P+ 2 184.0495 4.9
185.0598 C12H9O2+ 2 185.0597 0.68
186.0657 C5H15O5P+ 2 186.0652 2.68
202.0782 C16H10+ 2 202.0777 2.63
203.0255 C11H8O2P+ 1 203.0256 -0.93
215.0255 C12H8O2P+ 1 215.0256 -0.71
215.0858 C17H11+ 2 215.0855 1.34
226.0772 C18H10+ 2 226.0777 -2.37
231.0193 C12H8O3P+ 1 231.0206 -5.35
267.0384 C12H12O5P+ 1 267.0417 -12.21
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
51.0236 3422.2 162
53.0392 476.4 22
65.0387 6729.2 319
77.0386 21034.2 999
81.0334 3286.4 156
91.0537 207.1 9
93.0328 884.1 41
94.0406 426.9 20
95.0478 998.6 47
109.028 7354.7 349
110.0358 1660 78
111.0445 244.9 11
115.0541 13277.9 630
127.0543 482.3 22
128.0622 566.1 26
138.994 306.2 14
139.0546 1072.7 50
140.0615 697.4 33
141.0693 4604 218
150.0468 394.1 18
151.0544 1604.2 76
152.0615 7990.7 379
153.0694 943.2 44
155.0478 235.7 11
155.9957 1025.1 48
157.002 251 11
167.0466 215.7 10
168.0568 3574.8 169
169.0634 811.9 38
175.016 710.5 33
184.0504 971.5 46
185.0598 309.8 14
186.0657 250.8 11
202.0782 771.2 36
203.0255 218.7 10
215.0255 1142.1 54
215.0858 923.3 43
226.0772 885.1 42
231.0193 609 28
267.0384 720.4 34
//
