ACCESSION: MSBNK-Antwerp_Univ-AN119812
RECORD_TITLE: Para-hydroxy triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 60eV; 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 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1335
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 343.0726
MS$FOCUSED_ION: PRECURSOR_M/Z 343.073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 91113.47
MS$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$SPLASH: splash10-0gdi-8900000000-91af7baad0a0307b78fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0234 C4H3+ 1 51.0229 8.32
53.0396 C4H5+ 1 53.0386 19.06
63.0241 C5H3+ 1 63.0229 19.2
65.0386 C5H5+ 1 65.0386 0.67
77.0387 C6H5+ 1 77.0386 1.55
81.0338 C5H5O+ 1 81.0335 4.03
86.0142 C7H2+ 2 86.0151 -10.93
89.0364 H10O3P+ 2 89.0362 2.56
91.0545 C7H7+ 1 91.0542 2.48
93.0344 C6H5O+ 1 93.0335 9.72
95.0488 C6H7O+ 1 95.0491 -3.37
102.0464 C8H6+ 2 102.0464 -0.44
109.0279 C6H5O2+ 1 109.0284 -4.6
110.0362 C6H6O2+ 1 110.0362 -0.3
115.054 C9H7+ 2 115.0542 -2.11
116.0583 C2H13O3P+ 1 116.0597 -12.17
127.0542 C10H7+ 2 127.0542 -0.58
128.0615 C10H8+ 2 128.0621 -4.05
138.9946 C6H4O2P+ 1 138.9943 2.1
139.0537 C11H7+ 2 139.0542 -3.47
140.0623 C11H8+ 2 140.0621 1.51
141.069 C11H9+ 2 141.0699 -6.17
142.0766 C11H10+ 2 142.0777 -7.83
144.0586 C10H8O+ 1 144.057 11.3
150.045 C5H11O3P+ 2 150.044 6.33
151.0527 C5H12O3P+ 2 151.0519 5.54
152.0616 C12H8+ 2 152.0621 -2.81
155.9965 C6H5O3P+ 2 155.9971 -3.74
156.0568 C11H8O+ 2 156.057 -0.76
168.0564 C12H8O+ 2 168.057 -3.38
175.0152 C6H8O4P+ 2 175.0155 -1.51
184.0518 C12H8O2+ 2 184.0519 -0.32
186.0219 C11H7OP+ 1 186.0229 -5.4
187.0286 C11H8OP+ 1 187.0307 -11.59
202.0767 C16H10+ 2 202.0777 -5.06
203.0257 C11H8O2P+ 1 203.0256 0.44
215.0245 C12H8O2P+ 1 215.0256 -5.29
226.075 C11H15O3P+ 2 226.0753 -1.6
231.021 C12H8O3P+ 1 231.0206 2.03
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
51.0234 6144.6 339
53.0396 748.1 41
63.0241 203.8 11
65.0386 7406.6 409
77.0387 18077.2 999
81.0338 5458.2 301
86.0142 218 12
89.0364 488.3 26
91.0545 608 33
93.0344 659.2 36
95.0488 219.1 12
102.0464 283.8 15
109.0279 3323.9 183
110.0362 1500.5 82
115.054 12951 715
116.0583 440.1 24
127.0542 685.8 37
128.0615 860.9 47
138.9946 284.8 15
139.0537 1468.4 81
140.0623 794.3 43
141.069 2738.5 151
142.0766 219.1 12
144.0586 238.2 13
150.045 414.4 22
151.0527 1789.7 98
152.0616 8174 451
155.9965 394.6 21
156.0568 402.6 22
168.0564 3283.7 181
175.0152 276.6 15
184.0518 809.9 44
186.0219 241.6 13
187.0286 403.5 22
202.0767 414.2 22
203.0257 230.1 12
215.0245 624.5 34
226.075 477 26
231.021 226.6 12
//
