ACCESSION: MSBNK-BAFG-CSL23111014109
RECORD_TITLE: Resorcinol bis(diphenyl phosphate); LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-05o0-0494300000-1f5c8159de15f1e2ff32
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
  51.0235 1.6 26
  65.0386 1.9 31
  77.0388 22.9 381
  93.0332 2.3 38
  94.0414 0.6 9
  95.0138 0.8 13
  95.0493 2.4 39
  103.0547 0.8 13
  105.0442 1.3 21
  109.029 0.7 11
  111.0434 0.8 13
  115.0541 5.2 86
  121.0313 0.8 13
  127.0546 1 16
  128.063 2.6 43
  129.0703 1.1 18
  133.0209 0.6 9
  138.995 1.6 26
  139.0547 5.8 96
  140.0614 0.8 13
  141.0703 25.5 424
  150.0467 2.7 44
  151.0547 22.1 367
  152.0629 39.5 657
  153.0707 28.3 471
  154.0778 2.2 36
  154.9909 0.8 13
  155.0531 1.9 31
  156.0575 1.8 29
  157.0059 1.1 18
  157.02 0.9 14
  157.0656 3 49
  165.072 0.7 11
  167.0499 4.6 76
  168.0576 18.7 311
  169.0657 22.9 381
  170.074 2.1 34
  171.081 1.9 31
  173.0083 1.3 21
  175.0161 4.7 78
  175.0304 2.4 39
  177.0109 0.9 14
  179.0617 2.4 39
  183.0459 1.4 23
  184.0525 5.6 93
  185.016 0.9 14
  185.0595 2.4 39
  186.0239 0.7 11
  187.0314 4.4 73
  187.0762 1.3 21
  189.0114 1.5 24
  189.0702 1.4 23
  191.0869 2.5 41
  195.0562 0.7 11
  199.0299 0.7 11
  201.0095 0.9 14
  201.0705 2.2 36
  202.0793 16.5 274
  203.0269 13 216
  203.0868 2 33
  204.0931 0.7 11
  205.0065 2.5 41
  207.0809 1.3 21
  213.0116 3.6 59
  213.0722 0.7 11
  214.0185 0.6 9
  215.0277 52.2 869
  215.06 2.6 43
  215.0854 6.7 111
  216.0947 3.9 64
  217.043 1 16
  217.066 1.9 31
  217.1029 9.9 164
  218.0729 4.7 78
  218.9612 0.9 14
  219.0219 2.2 36
  219.082 3.6 59
  221.0012 0.8 13
  221.0379 1.1 18
  222.0087 3.8 63
  223.0162 7.8 129
  224.064 1.2 19
  225.0711 1.8 29
  226.0797 39 649
  227.0872 18.6 309
  228.0944 11.3 188
  229.0063 2.8 46
  229.0721 0.9 14
  229.1027 6.5 108
  230.015 0.8 13
  230.0741 3.4 56
  230.1101 0.9 14
  231.0228 60 999
  231.081 1.3 21
  232.0297 2.3 38
  232.0888 2 33
  233.0381 12.8 213
  233.0973 1.3 21
  234.0678 1.8 29
  234.9566 3.5 58
  242.0743 5.5 91
  243.0823 5.8 96
  244.09 8.3 138
  245.0977 10.7 178
  246.0702 0.9 14
  246.1057 1.8 29
  247.0178 3 49
  248.0259 8.4 139
  249.0332 13.4 223
  250.0385 1.1 18
  251.0491 30.7 511
  252.0947 0.8 13
  253.043 4.2 69
  259.0758 0.6 9
  260.0404 1 16
  260.0847 3.1 51
  261.0486 3.8 63
  261.0921 1.7 28
  263.0271 1.7 28
  263.065 0.6 9
  263.109 1.7 28
  267.0437 5.4 89
  276.0956 2.2 36
  277.0416 1.1 18
  277.1029 1.1 18
  278.1091 1.6 26
  279.0592 5 83
  281.0391 4.5 74
  289.0437 14.5 241
  289.1027 2.2 36
  290.1106 1.2 19
  291.0599 3.8 63
  291.1191 1.9 31
  292.9789 7.5 124
  293.1366 1.3 21
  294.9952 5.8 96
  295.0541 1.5 24
  297.069 1.1 18
  298.041 2 33
  299.0494 29 482
  300.0953 1.4 23
  301.103 3.5 58
  302.1112 11.5 191
  303.1198 2.5 41
  304.1238 0.9 14
  305.0373 2.5 41
  305.1001 2.2 36
  306.0462 1.6 26
  307.0553 34.4 572
  308.0587 1.2 19
  309.035 3.2 53
  309.0722 3.7 61
  310.0404 1.6 26
  310.9902 35.9 597
  313.0055 3 49
  313.0643 1.2 19
  318.1071 1.9 31
  319.0783 0.8 13
  319.1167 1.2 19
  320.1231 2.3 38
  323.0507 1.4 23
  324.0604 2.7 44
  325.0662 17.8 296
  326.0741 3 49
  327.081 13.3 221
  328.9998 8.4 139
  336.1176 1.3 21
  341.0164 1 16
  341.0618 1.9 31
  343.0761 31.1 517
  347.0642 0.6 9
  351.0021 2.6 43
  353.0171 0.6 9
  353.0809 0.6 9
  359.0291 1.1 18
  363.0607 0.7 11
  365.0733 3.8 63
  369.0104 12.6 209
  371.0274 2.4 39
  383.0857 4.5 74
  387.022 28.2 469
  389.0377 4.8 79
  401.0947 2.1 34
  405.0334 46.8 779
  417.09 0.8 13
  419.1085 43.8 729
  423.0408 2.1 34
  427.0375 0.8 13
  445.0428 3.9 64
  463.0537 11.8 196
  481.0645 52.2 869
  495.1386 1.1 18
  499.0743 15.5 258
  575.1069 23.5 391
//
