ACCESSION: MSBNK-BAFG-CSL23111014112
RECORD_TITLE: Resorcinol bis(diphenyl phosphate); LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0v00-0592000000-90155fd9f8b870cc635d
PK$NUM_PEAK: 204
PK$PEAK: m/z int. rel.int.
  50.0154 1 17
  51.0228 3.2 55
  65.0387 2.6 45
  77.039 32.7 571
  89.0393 0.9 15
  91.055 0.7 12
  92.026 0.7 12
  93.0338 2.5 43
  94.042 0.7 12
  95.0131 0.9 15
  95.0493 2.4 41
  102.0462 0.8 13
  105.0449 1.1 19
  109.0296 0.7 12
  115.0546 12.2 213
  121.0302 0.6 10
  125.0378 0.8 13
  126.0457 0.8 13
  127.0548 2.1 36
  128.0626 5.6 97
  129.0711 1.4 24
  133.0214 1.5 26
  138.9962 2 34
  139.0552 9.8 171
  140.0629 1.8 31
  141.0708 30 523
  149.016 1.1 19
  149.0388 0.7 12
  150.0468 5.8 101
  151.0553 27.4 478
  152.0635 57.2 999
  153.0707 19.6 342
  154.0777 1 17
  154.9899 0.6 10
  155.0508 2.4 41
  156.0581 2.8 48
  157.0047 1.3 22
  157.0203 2.1 36
  157.0657 2.6 45
  159.0374 1.5 26
  165.0709 1.1 19
  167.0505 5.1 89
  168.0581 30.8 537
  169.0655 15.4 268
  170.0748 2.7 47
  171.082 1.7 29
  173.0157 1.4 24
  175.024 8 139
  177.0107 1.7 29
  178.0775 1.2 20
  179.0626 3.2 55
  183.0452 1.3 22
  184.0535 10.3 179
  185.0166 1.4 24
  185.0614 2.5 43
  186.0242 1 17
  187.032 4.6 80
  187.0754 0.6 10
  189.0119 1.7 29
  189.0706 3.1 54
  190.0785 1.4 24
  191.0873 5.4 94
  195.0564 1.1 19
  199.0336 0.8 13
  200.0636 1.3 22
  201.0122 1.5 26
  201.0713 2.9 50
  202.0796 18.7 326
  203.027 12.9 225
  203.0873 1.4 24
  204.094 1.4 24
  205.0066 3.7 64
  205.0653 0.9 15
  206.0736 0.8 13
  206.9623 0.8 13
  207.082 1.3 22
  213.0112 3.8 66
  213.0709 1.1 19
  214.0177 0.9 15
  214.0805 1.7 29
  215.0277 39.9 696
  215.0867 10.9 190
  216.0952 4.1 71
  217.066 2.4 41
  217.103 6.5 113
  218.0751 6.8 118
  218.9626 1.8 31
  219.0208 2.2 38
  219.0825 3 52
  221.0384 1.1 19
  222.0092 5.7 99
  223.0169 9.1 158
  224.0637 0.8 13
  225.0722 2.6 45
  226.0799 49 855
  227.0872 11.2 195
  228.0956 12.3 214
  229.0081 3 52
  229.0742 1.2 20
  229.103 2.4 41
  230.0152 0.7 12
  230.076 2.3 40
  231.023 42.1 735
  231.0571 0.6 10
  231.0839 2.5 43
  232.0301 2.4 41
  232.0911 1.8 31
  233.0391 8.4 146
  233.0991 0.8 13
  234.0703 3.2 55
  234.9582 3 52
  242.075 7.5 130
  243.0825 5.4 94
  244.0912 7.8 136
  245.0981 5.2 90
  246.0695 0.9 15
  246.1049 0.9 15
  247.0182 2 34
  248.0253 7.4 129
  249.0336 11.4 199
  251.0491 17.7 309
  253.0447 5.2 90
  258.0702 1.1 19
  259.0213 0.6 10
  259.0766 1.3 22
  260.0418 2.6 45
  260.0854 4.4 76
  261.0485 4.3 75
  261.096 0.6 10
  263.0281 1.7 29
  264.9855 0.7 12
  265.0457 0.6 10
  265.1022 0.7 12
  267.044 3.1 54
  276.0965 2.2 38
  276.9897 0.7 12
  277.0454 1.3 22
  277.1018 1.4 24
  278.1124 1.3 22
  279.0596 4.3 75
  281.0408 4.5 78
  289.0442 12.8 223
  289.1039 2 34
  290.113 0.8 13
  291.0595 3.5 61
  291.1192 1.3 22
  292.9793 6.3 110
  293.0951 0.6 10
  293.1302 0.7 12
  294.9948 3.1 54
  295.0546 0.8 13
  297.0286 0.6 10
  298.0432 1.6 27
  299.0501 16.2 282
  300.096 3.1 54
  301.1045 3.1 54
  302.1133 11.5 200
  303.1197 1.3 22
  304.1325 0.8 13
  305.0395 2.7 47
  305.0974 1.9 33
  306.0484 1.7 29
  306.1054 0.9 15
  307.0551 18.4 321
  308.0644 1.7 29
  309.0342 3.5 61
  309.0708 1.9 33
  310.0417 0.6 10
  310.9905 24.8 433
  313.0052 2.6 45
  313.0586 0.9 15
  318.1077 2.5 43
  319.1125 0.9 15
  320.1226 1.8 31
  322.0427 0.7 12
  323.0515 1.4 24
  324.0573 1.2 20
  325.0656 4.2 73
  326.0732 0.7 12
  327.0816 6.9 120
  329.0011 6.4 111
  336.1175 1 17
  341.0207 0.6 10
  341.0634 1.3 22
  343.0761 12.4 216
  347.0675 0.8 13
  350.9994 1.7 29
  363.0651 0.6 10
  365.0774 2.1 36
  369.0103 7.1 124
  371.0295 0.8 13
  383.088 2.9 50
  387.022 9.7 169
  389.0413 0.9 15
  405.0331 12.9 225
  417.0916 0.6 10
  419.1087 4.9 85
  423.0395 0.9 15
  427.0286 0.7 12
  445.0451 1.4 24
  463.0549 3.4 59
  481.0658 7.2 125
  499.0757 2.3 40
  575.109 1.4 24
//
