ACCESSION: MSBNK-Antwerp_Univ-AN116608
RECORD_TITLE: Diphenylcresyl phosphate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
DATE: 2021.08.09
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 1166
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Diphenylcresyl phosphate
CH$NAME: Phosphoric acid, 2-methylphenyl diphenyl ester
CH$NAME: (2-methylphenyl) diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H17O4P
CH$EXACT_MASS: 340.0864
CH$SMILES: CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
CH$IUPAC: InChI=1S/C19H17O4P/c1-16-10-8-9-15-19(16)23-24(20,21-17-11-4-2-5-12-17)22-18-13-6-3-7-14-18/h2-15H,1H3
CH$LINK: CAS
5254-12-6
CH$LINK: PUBCHEM
CID:520263
CH$LINK: INCHIKEY
XMNDMAQKWSQVOV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
453813
CH$LINK: COMPTOX
DTXSID70200530
AC$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 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1480
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min
MS$FOCUSED_ION: BASE_PEAK 363.0757
MS$FOCUSED_ION: PRECURSOR_M/Z 341.0937
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 67755.83
MS$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$SPLASH: splash10-0ftf-9710000000-dbfc843f15b46879573a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0234 C4H3+ 1 51.0229 9.87
65.0388 C5H5+ 1 65.0386 3.26
77.0389 C6H5+ 1 77.0386 3.6
79.0536 C6H7+ 1 79.0542 -7.61
89.0382 C7H5+ 2 89.0386 -4.24
91.0541 C7H7+ 2 91.0542 -1.61
92.0592 H13O3P+ 1 92.0597 -4.74
95.0478 C6H7O+ 1 95.0491 -13.92
107.0493 C7H7O+ 2 107.0491 1.69
115.0546 C9H7+ 2 115.0542 3.45
127.0519 C3H12O3P+ 2 127.0519 0.62
128.0602 C3H13O3P+ 2 128.0597 4.3
138.9952 C6H4O2P+ 1 138.9943 5.98
141.0711 C11H9+ 1 141.0699 8.83
151.0546 C12H7+ 2 151.0542 2.32
152.0619 C12H8+ 2 152.0621 -0.82
153.0657 C5H14O3P+ 1 153.0675 -11.98
155.086 C12H11+ 2 155.0855 2.99
157.0033 C6H6O3P+ 1 157.0049 -10.42
165.0692 C13H9+ 2 165.0699 -4.25
166.0738 C6H15O3P+ 2 166.0753 -9.28
167.085 C13H11+ 2 167.0855 -3.04
168.0562 C12H8O+ 2 168.057 -4.59
169.0593 C5H14O4P+ 1 169.0624 -18.73
175.0194 C6H8O4P+ 2 175.0155 22.48
176.0589 C7H13O3P+ 2 176.0597 -4.68
181.0642 C13H9O+ 2 181.0648 -3.39
182.0727 C13H10O+ 2 182.0726 0.45
183.0777 C6H16O4P+ 2 183.0781 -2.03
215.0244 C12H8O2P+ 1 215.0256 -5.62
226.078 C11H15O3P+ 2 226.0753 11.82
227.0835 C11H16O3P+ 2 227.0832 1.34
228.0935 C18H12+ 2 228.0934 0.58
229.0414 C13H10O2P+ 1 229.0413 0.3
230.0408 C16H6O2+ 1 230.0362 19.95
231.1191 C18H15+ 1 231.1168 9.62
247.0536 C13H12O3P+ 1 247.0519 7.12
251.0455 C12H12O4P+ 2 251.0468 -5.22
265.0605 C13H14O4P+ 1 265.0624 -7.23
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
51.0234 816.1 54
65.0388 4819 321
77.0389 8513.7 567
79.0536 539.6 35
89.0382 326.2 21
91.0541 14979.7 999
92.0592 515.6 34
95.0478 344.6 22
107.0493 415.1 27
115.0546 425.6 28
127.0519 249.2 16
128.0602 332.4 22
138.9952 284.3 18
141.0711 466.8 31
151.0546 1132.8 75
152.0619 9585.2 639
153.0657 1526.6 101
155.086 239.1 15
157.0033 255.5 17
165.0692 4262.9 284
166.0738 814.4 54
167.085 885.5 59
168.0562 1240.2 82
169.0593 414.1 27
175.0194 244.8 16
176.0589 238.4 15
181.0642 789.5 52
182.0727 2647 176
183.0777 308.8 20
215.0244 626.8 41
226.078 622 41
227.0835 866.7 57
228.0935 1045.1 69
229.0414 1140.2 76
230.0408 237.2 15
231.1191 205.8 13
247.0536 236.9 15
251.0455 401.3 26
265.0605 210.3 14
//
