ACCESSION: MSBNK-BAFG-CSL23111014106
RECORD_TITLE: Resorcinol bis(diphenyl phosphate); LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0v00-1981000000-a99c471a87b181bfc905
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
  50.0152 1.3 19
  51.0231 5.4 80
  65.0386 3.2 47
  75.0227 0.7 10
  77.0391 47.6 712
  91.0544 0.9 13
  92.0263 0.9 13
  93.0335 2 29
  94.0414 0.8 11
  95.0494 2.4 35
  102.046 0.7 10
  105.0446 2.3 34
  109.0298 0.9 13
  115.0549 24.5 366
  125.0395 2 29
  126.0468 1 14
  127.055 3.4 50
  128.0628 9.5 142
  129.0699 1.7 25
  131.0491 1.1 16
  133.0209 2.9 43
  138.9949 2.7 40
  139.0551 15.1 226
  140.0628 3.2 47
  141.0706 25.6 383
  145.0215 0.8 11
  147.0357 1.1 16
  149.015 1.6 23
  149.0385 1.2 17
  150.0475 13.4 200
  151.0552 31.8 476
  152.0634 66.7 999
  153.0712 9.9 148
  154.0783 0.9 13
  154.9905 2.1 31
  155.0501 3.7 55
  156.0582 4.8 71
  157.0053 0.8 11
  157.0206 3.8 56
  157.0656 3.2 47
  159.0361 2.1 31
  165.0709 1.7 25
  167.0501 2.9 43
  168.0581 43.4 650
  169.066 7.2 107
  170.074 1.8 26
  171.0809 0.9 13
  173 0.7 10
  173.0159 1.9 28
  175.0272 7.2 107
  177.0117 4.7 70
  178.0786 2.7 40
  179.0613 2.9 43
  179.0857 0.8 11
  183.0453 2.4 35
  184.0527 13.4 200
  185.0163 1.2 17
  185.06 1.4 20
  186.0246 1.6 23
  187.0321 4.1 61
  188.0649 0.7 10
  189.011 1.5 22
  189.0716 6.4 95
  190.0784 2.4 35
  191.0864 4.8 71
  199.0333 0.8 11
  200.0634 3.3 49
  201.0118 2 29
  201.0713 4.5 67
  202.0186 0.9 13
  202.0794 19 284
  203.027 8 119
  203.0862 2.2 32
  204.0941 1.6 23
  205.0069 6.3 94
  205.0665 1.3 19
  206.0754 1.4 20
  206.9598 0.8 11
  207.0362 1.6 23
  207.0831 1.6 23
  209.0511 0.7 10
  213.0125 3.5 52
  213.0716 3.2 47
  214.0806 2.2 32
  215.0275 16.9 253
  215.0873 20 299
  216.0957 3.8 56
  217.0661 2.1 31
  217.1028 3 44
  218.074 7.3 109
  218.9635 1 14
  219.023 1.1 16
  219.0826 1.5 22
  222.0101 8.6 128
  223.0174 8.5 127
  224.0662 2.8 41
  225.072 4.6 68
  226.0799 53.9 807
  227.0874 5 74
  228.0951 6.8 101
  229.0076 3.6 53
  229.0677 0.9 13
  229.1022 1.1 16
  230.0152 0.8 11
  230.0741 1.3 19
  231.023 19 284
  231.0826 3.5 52
  232.0314 1.6 23
  232.091 1.9 28
  233.0374 1.5 22
  233.0522 3.1 46
  234.0698 3.1 46
  234.9578 2.4 35
  236.9717 0.8 11
  242.0751 10.4 155
  243.0837 5.2 77
  244.09 6.3 94
  246.1056 0.8 11
  247.0178 2.2 32
  248.0276 4.6 68
  249.0342 4.5 67
  251.0488 6.7 100
  252.0975 0.8 11
  253.0444 4.3 64
  258.0701 1.4 20
  259.0779 1.8 26
  260.0406 3.4 50
  260.0858 4.7 70
  261.0461 2.3 34
  263.0293 1.1 16
  263.086 0.9 13
  265.1004 1.3 19
  267.0411 1.7 25
  276.0954 2.5 37
  277.0447 1.2 17
  277.1037 0.8 11
  278.1094 0.7 10
  279.0601 1.4 20
  281.0381 1.1 16
  287.0879 1.1 16
  289.0447 5.1 76
  289.1042 3 44
  291.0583 1.3 19
  291.1176 1.5 22
  292.9801 2.7 40
  294.9945 1.2 17
  298.0397 1.7 25
  299.0517 2.2 32
  300.0964 5.3 79
  301.1044 2.5 37
  302.1124 6.7 100
  305.0375 1.4 20
  305.0985 1.9 28
  307.0549 4.7 70
  309.0346 2.2 32
  310.9905 6.4 95
  318.1065 2 29
  320.1215 0.7 10
  322.047 0.8 11
  327.0811 0.7 10
  328.9977 1.5 22
  343.0768 1.9 28
  351.0005 0.7 10
  369.0113 1.9 28
  387.0224 1.4 20
  405.0321 0.8 11
//
