ACCESSION: MSBNK-BAFG-CSL23111014115
RECORD_TITLE: Resorcinol bis(diphenyl phosphate); LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0v00-1791000000-a464cc5e3d9b8c77b185
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
  50.0152 1.1 16
  51.0231 4.8 73
  65.0386 3.5 53
  77.039 39.5 606
  91.0555 1.2 18
  92.0251 0.9 13
  93.0341 1.6 24
  95.0125 0.7 10
  95.0493 2.7 41
  102.0469 0.8 12
  105.0453 1.4 21
  111.0457 0.8 12
  115.0548 17.2 263
  121.028 0.8 12
  125.0388 1.2 18
  126.0468 0.9 13
  127.0544 2.3 35
  128.0625 7 107
  129.0711 1.5 23
  133.0212 1.8 27
  138.9956 2.3 35
  139.0548 13.7 210
  140.0622 2.9 44
  141.0709 27.4 420
  147.0365 0.8 12
  149.0158 1.2 18
  149.0394 1 15
  150.0471 8.9 136
  151.0553 30.9 474
  152.0635 65.1 999
  153.0703 13.7 210
  154.0772 0.9 13
  154.991 1.4 21
  155.0532 3.6 55
  156.0576 3.9 59
  157.006 0.9 13
  157.0211 2.3 35
  157.0648 3.3 50
  159.0359 1.7 26
  165.071 1.7 26
  167.0502 3.5 53
  168.0582 40.6 623
  169.066 10.1 154
  170.074 2.8 42
  173.0169 1.7 26
  175.018 3.5 53
  175.031 3.9 59
  177.0144 4.1 62
  178.0792 2.1 32
  179.0618 2.9 44
  183.0444 1.9 29
  184.0536 13 199
  185.0159 1.2 18
  185.0616 1.9 29
  186.0258 1.1 16
  187.0324 4.7 72
  187.0773 1.3 19
  189.0111 1.3 19
  189.0709 4.1 62
  190.0781 1.6 24
  191.0868 5.9 90
  195.0575 0.8 12
  200.0634 1.8 27
  201.0117 1.8 27
  201.0719 4 61
  202.0798 19.6 300
  203.0274 10.3 158
  203.0877 1.7 26
  204.0946 1.6 24
  205.0071 4.7 72
  206.0733 1.3 19
  207.0373 0.9 13
  207.0831 1.8 27
  213.0122 3.8 58
  213.0713 2.2 33
  214.0198 0.7 10
  214.079 2.3 35
  215.0279 26.8 411
  215.0604 2.1 32
  215.0868 16.9 259
  216.0948 3.8 58
  217.0671 2.6 39
  217.1037 4.7 72
  218.0743 6.9 105
  218.9604 1.7 26
  219.0212 2.2 33
  219.0816 2.8 42
  222.0095 7.1 108
  223.0183 11.1 170
  224.0647 2.2 33
  225.0726 3.2 49
  226.0798 52.1 799
  227.0879 6.6 101
  228.0955 9.5 145
  229.0067 3.7 56
  229.0669 1.1 16
  229.1038 1.8 27
  230.0751 1.4 21
  231.0228 27.8 426
  231.0822 2.3 35
  232.0316 1.7 26
  232.0905 2.9 44
  233.0412 5.2 79
  233.0987 1.3 19
  234.0679 3.2 49
  234.9574 2.6 39
  242.0745 10.7 164
  243.0821 4.1 62
  244.091 7.3 112
  245.0973 2.6 39
  246.1047 0.9 13
  247.0177 2.6 39
  248.0251 5 76
  249.0337 7.1 108
  251.0498 11.2 171
  252.093 0.7 10
  253.0429 4.7 72
  258.0681 2 30
  259.077 1.3 19
  260.0411 2.7 41
  260.085 4.6 70
  261.0492 3.6 55
  261.0921 0.7 10
  263.0275 1.3 19
  264.9833 1.2 18
  265.1034 1 15
  267.043 1.8 27
  273.0468 1.5 23
  276.0972 3.4 52
  276.9831 0.9 13
  277.0438 1.4 21
  277.1028 1.4 21
  278.1107 1 15
  279.0595 3.2 49
  281.0393 3.1 47
  287.0903 1.1 16
  289.0447 7.3 112
  289.1051 2.5 38
  290.1121 0.8 12
  291.0596 1.9 29
  291.1208 2 30
  292.9801 4.5 69
  294.995 2.4 36
  298.0421 2.1 32
  299.0503 5.2 79
  300.096 5 76
  301.1042 3.3 50
  302.1132 8.8 135
  305.0388 1.9 29
  305.0997 1.7 26
  306.0484 1.6 24
  307.055 9.4 144
  309.0346 2.7 41
  309.0711 1 15
  310.9905 12.4 190
  313.0034 0.7 10
  318.1094 1.7 26
  319.1129 0.8 12
  325.0622 1.1 16
  327.0812 1.9 29
  329.0003 3.2 49
  343.0752 4.3 65
  351.0005 2.3 35
  359.0291 0.7 10
  365.0772 1.5 23
  369.012 3.3 50
  383.0872 1 15
  387.0201 3.8 58
  405.0321 3.1 47
  419.1117 0.7 10
  481.0683 0.8 12
  575.1013 1.1 16
//
