ACCESSION: MSBNK-BAFG-CSL23111014116
RECORD_TITLE: Resorcinol bis(diphenyl phosphate); LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0v00-1960000000-78c8f3d5718e9850bd83
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  50.0152 1.1 17
  51.023 7.1 114
  63.023 0.7 11
  65.0385 3.1 49
  74.0147 0.9 14
  75.0228 1.1 17
  77.0389 41.6 669
  89.0392 1.2 19
  91.0538 1.4 22
  92.0264 1.2 19
  93.0339 1.2 19
  95.0492 2.3 37
  99.0231 0.8 12
  102.0462 2 32
  105.0449 1.7 27
  114.0466 0.8 12
  115.0546 26.4 424
  121.0251 0.8 12
  125.0393 2.3 37
  126.0465 1.5 24
  127.0543 4.7 75
  128.0621 11.8 189
  129.0707 2.1 33
  130.0434 0.6 9
  131.0495 1.5 24
  133.0207 2.7 43
  138.9947 2.6 41
  139.0552 19.5 313
  140.0624 4.1 65
  141.0703 17.3 278
  145.0215 1.5 24
  147.035 1.2 19
  149.0157 1.7 27
  149.0391 1.4 22
  150.0468 16.4 263
  151.0553 24.1 387
  152.0632 62.1 999
  153.0705 5.1 82
  154.9898 1.8 28
  155.0517 4.4 70
  156.0575 4.7 75
  157.02 3.3 53
  157.0655 2.1 33
  159.0366 1.6 25
  165.0697 2.1 33
  167.0507 1.9 30
  168.0581 39.9 641
  169.0663 4 64
  170.0729 1.6 25
  173.0163 2 32
  175.0163 2.2 35
  175.0309 3.6 57
  177.0111 6 96
  178.0782 3.7 59
  179.061 2.9 46
  183.0437 1.9 30
  184.0524 12.8 205
  185.0147 1.1 17
  185.0622 1.1 17
  186.0238 1.3 20
  187.0317 3.9 62
  187.0518 0.8 12
  189.0115 1 16
  189.0711 7.7 123
  190.0776 2.2 35
  191.0868 4.8 77
  200.0638 4.1 65
  201.0113 1.6 25
  201.0704 3.2 51
  202.0793 17 273
  203.0271 5.6 90
  203.0872 2 32
  204.0955 1.3 20
  205.0063 5.9 94
  205.0671 1.8 28
  206.0744 1.6 25
  206.9611 0.8 12
  207.0375 0.9 14
  207.0823 1.6 25
  209.0549 0.8 12
  213.0105 2.1 33
  213.0721 5 80
  214.0204 0.8 12
  214.0791 2.9 46
  215.0277 8.5 136
  215.0565 1.3 20
  215.0874 18.4 296
  216.0947 2.4 38
  217.0652 1.2 19
  217.1017 1.3 20
  218.0736 7.3 117
  218.9611 0.9 14
  219.0233 0.7 11
  219.0814 0.8 12
  220.0473 1.3 20
  222.0101 7.9 127
  223.0164 4.8 77
  224.0628 3.8 61
  225.0712 6.8 109
  226.0799 44.6 717
  227.0867 5 80
  228.0959 4.4 70
  229.0073 2.7 43
  229.0688 0.9 14
  231.0222 9.8 157
  231.082 3.7 59
  232.0309 0.6 9
  232.09 1.7 27
  233.0526 4.3 69
  234.0689 2.8 45
  234.9591 1 16
  242.0744 10.7 172
  243.0839 2.8 45
  244.0901 3.7 59
  247.0174 2.2 35
  248.025 2.4 38
  249.0317 0.7 11
  249.0463 1.3 20
  251.0489 2.4 38
  252.0981 0.7 11
  253.0438 2.4 38
  258.0717 2 32
  260.0398 3.8 61
  260.0846 3.2 51
  261.0488 1.9 30
  263.0861 1.2 19
  276.0966 3.2 51
  277.1027 0.9 14
  279.06 0.8 12
  287.0886 1 16
  289.0433 2.3 37
  289.1034 3.3 53
  291.117 1.1 17
  292.9756 1.5 24
  298.0452 1.2 19
  299.0506 1 16
  300.0966 7 112
  301.1047 1.8 28
  302.1111 3.8 61
  305.037 0.8 12
  305.0981 1.2 19
  307.0558 2.2 35
  309.0339 1.3 20
  310.9902 2.8 45
  316.0852 0.7 11
  318.106 1.5 24
  329.0017 0.7 11
//
