ACCESSION: MSBNK-Antwerp_Univ-AN118608
RECORD_TITLE: Resorcinol bis(diphenyl phosphate); LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
DATE: 2021.09.04
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 1186
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Resorcinol bis(diphenyl phosphate)
CH$NAME: (3-diphenoxyphosphoryloxyphenyl) diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C30H24O8P2
CH$EXACT_MASS: 574.0946
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5
CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H
CH$LINK: CAS
59348-65-1
CH$LINK: PUBCHEM
CID:93311
CH$LINK: INCHIKEY
OWICEWMBIBPFAH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
84241
CH$LINK: COMPTOX
DTXSID8069197
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1249
AC$CHROMATOGRAPHY: COLUMN_NAME InfinityLab Poroshell 120 EC-C18 2.7µm, 3x100mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 50/50 at 3 min, 20/80 at 5 min, 2/98 at 16 min, 2/98 at 17 min, 95/5 at 17.1 min, 95/5 at 21 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.256 min
MS$FOCUSED_ION: BASE_PEAK 634.176
MS$FOCUSED_ION: PRECURSOR_M/Z 575.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35646.9
MS$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$SPLASH: splash10-00o0-1496610000-623117d1a6205f12740f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0239 C4H3+ 1 51.0229 19.34
77.0386 C6H5+ 1 77.0386 0.66
141.0721 C11H9+ 1 141.0699 15.6
151.0548 C12H7+ 2 151.0542 3.8
152.0619 C12H8+ 2 152.0621 -1.23
153.0685 C5H14O3P+ 2 153.0675 6.53
168.0566 C12H8O+ 2 168.057 -2.08
169.0651 C12H9O+ 2 169.0648 2.07
202.0776 C16H10+ 4 202.0777 -0.5
215.0246 C12H8O2P+ 2 215.0256 -4.92
215.0849 C17H11+ 4 215.0855 -2.7
217.1008 C17H13+ 4 217.1012 -1.57
219.0801 C16H11O+ 3 219.0804 -1.49
226.0774 C18H10+ 4 226.0777 -1.46
227.0858 C18H11+ 5 227.0855 1.39
231.0196 C12H8O3P+ 3 231.0206 -4.16
233.0353 C12H10O3P+ 3 233.0362 -3.87
234.9536 C6H5O6P2+ 3 234.9556 -8.51
245.0949 C11H18O4P+ 3 245.0937 4.69
248.0192 C5H14O7P2+ 3 248.0209 -7.16
251.0463 C12H12O4P+ 3 251.0468 -2
289.0375 C11H15O5P2+ 4 289.0389 -4.86
294.9927 C12H9O5P2+ 4 294.992 2.49
299.0468 C16H12O4P+ 3 299.0468 0.19
302.1086 C24H14+ 5 302.109 -1.21
306.9157 C11HO7P2+ 1 306.9192 -11.43
307.0504 C11H17O6P2+ 6 307.0495 2.81
308.0566 C11H18O6P2+ 5 308.0573 -2.36
310.9863 C12H9O6P2+ 4 310.9869 -1.87
325.0654 C25H9O+ 4 325.0648 1.94
327.0822 C25H11O+ 4 327.0804 5.34
328.9962 C12H11O7P2+ 4 328.9975 -3.8
343.0752 C25H11O2+ 6 343.0754 -0.33
369.0075 C18H11O5P2+ 5 369.0076 -0.29
383.0793 C17H21O6P2+ 5 383.0808 -3.81
387.0188 C18H13O6P2+ 5 387.0182 1.54
405.0309 C25H10O4P+ 4 405.0311 -0.52
419.103 C17H25O8P2+ 5 419.1019 2.58
420.107 C24H22O3P2+ 4 420.1039 7.41
463.0473 C24H17O6P2+ 4 463.0495 -4.83
481.0591 C24H19O7P2+ 2 481.0601 -1.9
482.0594 C27H15O7P+ 2 482.055 9.14
499.0698 C24H21O8P2+ 2 499.0706 -1.66
575.1021 C30H25O8P2+ 1 575.1019 0.28
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
51.0239 222.5 115
77.0386 912.7 473
141.0721 523.2 271
151.0548 545.1 282
152.0619 1061.9 550
153.0685 531.4 275
168.0566 812.6 421
169.0651 513.3 266
202.0776 406.9 210
215.0246 866.6 449
215.0849 727.8 377
217.1008 378.9 196
219.0801 210.2 108
226.0774 742 384
227.0858 453.7 235
231.0196 1556.9 807
233.0353 710.2 368
234.9536 315.7 163
245.0949 318.8 165
248.0192 219.3 113
251.0463 646 334
289.0375 263.6 136
294.9927 219.7 113
299.0468 307.2 159
302.1086 298.1 154
306.9157 210.8 109
307.0504 862.4 447
308.0566 200.9 104
310.9863 1042.5 540
325.0654 505 261
327.0822 275.1 142
328.9962 230.2 119
343.0752 1046.3 542
369.0075 497.6 257
383.0793 205.3 106
387.0188 628.7 325
405.0309 1090.6 565
419.103 1440.8 746
420.107 294.3 152
463.0473 301 156
481.0591 1927 999
482.0594 235.7 122
499.0698 693.4 359
575.1021 1492.8 773
//
