ACCESSION: MSBNK-Antwerp_Univ-AN116607
RECORD_TITLE: Diphenylcresyl phosphate; LC-ESI-QTOF; MS2; CE: 35eV; 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 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1457
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$FOCUSED_ION: PRECURSOR_INTENSITY 72741.16
MS$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$SPLASH: splash10-0v03-7930000000-6459b5a25f36459a2a1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0233 C4H3+ 1 51.0229 7.23
65.0391 C5H5+ 1 65.0386 8.56
77.0387 C6H5+ 1 77.0386 1.47
79.0538 C6H7+ 1 79.0542 -4.96
91.0541 C7H7+ 2 91.0542 -1.71
92.0578 H13O3P+ 1 92.0597 -20.8
95.05 C6H7O+ 1 95.0491 9.52
107.0495 C7H7O+ 1 107.0491 3.1
109.0633 H14O4P+ 2 109.0624 8.15
128.0624 C10H8+ 2 128.0621 2.41
141.0687 C11H9+ 2 141.0699 -8.69
151.0537 C12H7+ 2 151.0542 -3.53
152.0618 C12H8+ 2 152.0621 -1.75
153.0663 C5H14O3P+ 2 153.0675 -7.73
154.0191 C7H7O2P+ 1 154.0178 8.31
165.0694 C13H9+ 2 165.0699 -3.01
166.0764 C6H15O3P+ 2 166.0753 6.51
167.0858 C13H11+ 2 167.0855 1.75
168.0563 C12H8O+ 2 168.057 -4.17
175.0132 C6H8O4P+ 1 175.0155 -13.03
181.0621 C6H14O4P+ 2 181.0624 -1.57
182.0726 C13H10O+ 2 182.0726 -0.33
183.039 C12H8P+ 1 183.0358 17.44
184.0851 C6H17O4P+ 2 184.0859 -4.06
201.0464 C12H10OP+ 1 201.0464 0.35
202.0738 C9H15O3P+ 2 202.0753 -7.69
215.0263 C12H8O2P+ 1 215.0256 3.27
215.0847 C17H11+ 2 215.0855 -3.81
226.072 C11H15O3P+ 1 226.0753 -14.72
227.086 C18H11+ 2 227.0855 2.11
228.0932 C18H12+ 2 228.0934 -0.5
229.0409 C13H10O2P+ 1 229.0413 -1.75
229.094 C11H18O3P+ 1 229.0988 -21.13
242.1083 C19H14+ 1 242.109 -2.9
247.0522 C13H12O3P+ 1 247.0519 1.45
251.0465 C12H12O4P+ 2 251.0468 -1.17
265.0622 C13H14O4P+ 1 265.0624 -0.73
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
51.0233 582.1 43
65.0391 3413 257
77.0387 6230 469
79.0538 258.5 19
91.0541 13251.1 999
92.0578 665.5 50
95.05 641.7 48
107.0495 539.4 40
109.0633 284.4 21
128.0624 283 21
141.0687 563.4 42
151.0537 844.5 63
152.0618 12050.2 908
153.0663 1688 127
154.0191 282.6 21
165.0694 5718.3 431
166.0764 2116.9 159
167.0858 1125.2 84
168.0563 848 63
175.0132 358.2 27
181.0621 526 39
182.0726 2857.1 215
183.039 255 19
184.0851 254.6 19
201.0464 506.8 38
202.0738 278 20
215.0263 1073.7 80
215.0847 357.3 26
226.072 394 29
227.086 502.2 37
228.0932 1622.6 122
229.0409 3001.1 226
229.094 302.7 22
242.1083 362.1 27
247.0522 953.7 71
251.0465 743 56
265.0622 960.1 72
//
