ACCESSION: MSBNK-BAFG-CSL23111014104
RECORD_TITLE: Resorcinol bis(diphenyl phosphate); LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-0udr-2940000000-8424e6426cf1f701b535
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  39.0225 0.9 34
  46.968 0.8 30
  49.007 0.4 15
  50.0149 2.7 102
  51.0229 10.1 383
  61.0072 0.4 15
  62.0149 0.8 30
  63.0228 1.7 64
  65.0384 1.6 60
  73.0074 0.5 18
  74.0152 2.3 87
  75.0227 2.2 83
  76.0303 1.2 45
  77.0383 14.7 558
  78.0459 1.3 49
  81.0322 0.4 15
  86.0156 0.6 22
  87.0227 1.1 41
  88.0297 0.5 18
  89.0377 3.5 132
  91.0546 1.2 45
  92.0265 1.3 49
  95.0488 0.5 18
  98.0145 1.3 49
  99.0233 2.1 79
  100.03 0.5 18
  101.038 0.8 30
  102.0458 5.1 193
  103.0537 0.8 30
  105.0431 0.5 18
  107.0036 1.1 41
  111.0229 0.5 18
  113.0384 2.5 94
  114.0466 2.6 98
  115.0542 17.6 668
  121.0192 0.6 22
  122.0142 0.5 18
  123.0224 0.5 18
  125.0385 2.7 102
  126.0466 4.9 186
  127.054 4.1 155
  128.0619 8.3 315
  129.0446 0.8 30
  129.0699 0.4 15
  130.041 0.8 30
  131.0495 2 75
  133.0198 2.5 94
  138.0474 0.8 30
  138.9942 0.9 34
  139.0543 26.3 999
  140.0624 2.7 102
  141.07 2.6 98
  144.0138 0.6 22
  145.0201 1.2 45
  147.0366 0.6 22
  149.0154 0.7 26
  149.0388 2.1 79
  150.0466 13.7 520
  151.0543 11.8 448
  152.062 20 759
  153.068 0.4 15
  155.0513 2.6 98
  156.0166 0.5 18
  156.0579 1.2 45
  157.0208 2.4 91
  157.0649 0.9 34
  159.0359 0.5 18
  163.0539 1.9 72
  164.0619 0.9 34
  165.0696 2.5 94
  168.0569 7.8 296
  170.0254 0.4 15
  173.0149 1.7 64
  174.0466 0.9 34
  175.0532 0.9 34
  176.0621 2.2 83
  177.0097 2.5 94
  177.0713 0.9 34
  178.0778 2.4 91
  179.06 1.3 49
  183.0424 0.8 30
  184.0528 2.2 83
  187.0324 0.5 18
  187.0555 2.8 106
  188.0618 2.4 91
  189.0703 10.3 391
  190.0805 0.6 22
  198.0463 1.2 45
  199.0556 2.1 79
  200.0628 7.7 292
  201.0696 3.5 132
  202.0776 7.2 273
  203.0875 0.7 26
  205.0047 0.5 18
  205.066 2.1 79
  207.036 0.8 30
  211.0568 0.7 26
  212.0618 0.6 22
  213.0703 9.8 372
  214.0781 1.6 60
  215.0262 0.4 15
  215.0864 6.6 250
  218.0716 0.7 26
  220.0448 0.8 30
  222.0105 1.3 49
  222.0472 1.3 49
  223.0207 0.4 15
  223.0555 2.2 83
  224.0626 15.4 584
  225.0708 6.7 254
  226.079 9 341
  228.091 0.6 22
  229.063 0.7 26
  231.0364 2.1 79
  231.0807 1 37
  233.0566 0.5 18
  234.0732 0.4 15
  242.0749 1.6 60
  260.0398 1 37
  263.0853 0.6 22
  274.0804 1.8 68
  276.0947 1 37
  287.0878 1.9 72
  289.104 1.4 53
  298.0795 2.6 98
  299.0875 1.1 41
  300.0953 3 113
  305.0535 0.5 18
//
