ACCESSION: MSBNK-BAFG-CSL23111014108
RECORD_TITLE: Resorcinol bis(diphenyl phosphate); LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Resorcinol bis(diphenyl phosphate)
CH$COMPOUND_CLASS: Industrial_process
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$LINK: CAS 57583-54-7
CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.87 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 575.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0v00-2940000000-444699f79cfe0164540c
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  39.0227 0.9 29
  46.9682 0.8 26
  50.0152 2.4 79
  51.0229 11.2 372
  62.0151 0.8 26
  63.0228 1.9 63
  65.0386 1.9 63
  73.0072 0.5 16
  74.0149 1.8 59
  75.023 2.4 79
  76.0302 1.1 36
  77.0386 19.1 636
  78.0453 1 33
  87.0232 0.8 26
  88.0316 0.9 29
  89.0385 2.7 89
  91.0545 1.4 46
  92.0255 1.3 43
  95.0486 0.6 19
  98.0146 1.6 53
  99.0231 2 66
  100.0313 0.5 16
  101.0376 1 33
  102.0465 4.7 156
  103.0545 0.8 26
  105.0444 1.2 39
  107.0053 0.7 23
  110.0157 0.4 13
  113.039 1.8 59
  114.0465 2.5 83
  115.0544 22.5 749
  121.0213 1.1 36
  122.0183 0.5 16
  124.0348 0.5 16
  125.0385 2.9 96
  126.0468 4.5 149
  127.054 5.5 183
  128.0619 11.1 369
  129.043 0.4 13
  129.0693 0.7 23
  130.0419 1.2 39
  131.0492 2.7 89
  133.0199 3 99
  138.0465 1.2 39
  138.9938 1 33
  139.0226 0.6 19
  139.0542 27.4 912
  140.0627 3 99
  141.0698 4.1 136
  144.0128 0.6 19
  145.0207 1.5 49
  147.038 0.7 23
  149.0161 1.1 36
  149.0392 1.6 53
  150.0467 17.6 586
  151.0545 14 466
  152.0626 30 999
  153.0701 0.8 26
  155.0489 2.3 76
  155.0599 1.7 56
  156.0573 1.8 59
  157.0205 4 133
  157.0653 0.7 23
  159.0377 0.9 29
  163.0553 1.2 39
  164.0621 1.1 36
  165.0699 2.1 69
  167.0497 0.4 13
  168.0577 16 532
  169.0652 0.9 29
  170.0275 0.5 16
  173.0168 2.4 79
  174.0483 0.8 26
  175.0336 0.6 19
  175.0566 0.5 16
  176.0629 2.7 89
  177.01 3.7 123
  177.0695 1.2 39
  178.0774 3.6 119
  179.0604 1.7 56
  183.0422 0.7 23
  184.0523 3.4 113
  185.0162 0.6 19
  186.0244 1.6 53
  187.033 0.9 29
  187.0537 2.5 83
  188.0625 2.2 73
  189.0704 11.6 386
  190.0787 0.6 19
  191.0859 1.2 39
  198.0493 0.5 16
  199.0552 1.4 46
  200.0623 7 233
  201.0095 0.5 16
  201.0704 4.5 149
  202.0788 9.8 326
  203.0253 0.7 23
  203.0868 1.5 49
  205.0057 1.6 53
  205.0652 2.4 79
  207.0361 1.3 43
  211.0545 1 33
  212.0635 0.6 19
  213.071 11.7 389
  214.0776 2.4 79
  215.0266 0.8 26
  215.0861 10 333
  218.0733 2 66
  222.0096 2.8 93
  222.0479 0.7 23
  223.0168 0.4 13
  223.055 1.9 63
  224.0629 15.4 512
  225.0707 9.4 313
  226.0783 14.4 479
  227.0871 1.3 43
  228.0948 0.9 29
  229.0074 0.6 19
  229.0656 1.4 46
  231.0353 2.6 86
  231.0807 1.7 56
  232.0445 0.5 16
  233.0508 0.9 29
  239.0849 0.5 16
  242.0728 3.7 123
  249.0464 0.4 13
  250.0769 0.6 19
  258.069 0.5 16
  260.0404 1.6 53
  261.071 0.4 13
  263.0883 1.2 39
  274.0791 1.6 53
  275.0865 0.7 23
  276.0951 2.3 76
  287.0866 1.6 53
  289.103 1.4 46
  298.0797 2.5 83
  299.088 1.7 56
  300.0953 5.1 169
  301.1087 0.4 13
  302.112 0.7 23
//
