ACCESSION: MSBNK-BAFG-CSL23111014107
RECORD_TITLE: Resorcinol bis(diphenyl phosphate); LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-00pi-0164960000-77b5d310ff191e9e4191
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  77.0383 9.9 32
  115.0542 3.2 10
  141.07 13.2 43
  151.0546 10.3 33
  152.0623 19.9 65
  153.0705 19.3 63
  168.0572 10.4 34
  169.0654 18.9 61
  175.0151 3.8 12
  202.0787 9.2 30
  203.0264 7.1 23
  215.0272 38.9 127
  215.0865 4.7 15
  217.102 8.3 27
  226.0796 22.4 73
  227.0867 17.4 56
  228.0942 7.6 24
  229.1024 5.7 18
  231.0219 42.8 140
  233.0379 15.6 51
  243.0822 3.9 12
  244.0897 6.3 20
  245.0982 12.8 41
  248.0243 6.3 20
  249.0325 11.6 37
  251.0482 27.2 89
  279.0582 5.1 16
  289.0421 11.6 37
  291.0592 4.6 15
  292.9774 6.1 19
  294.9932 3.6 11
  299.0488 26.7 87
  302.1116 8.8 28
  303.1207 3.3 10
  307.0546 26.6 87
  309.0692 4.6 15
  310.9893 30.5 99
  325.0648 36.1 118
  326.0715 3.5 11
  327.0804 11.1 36
  328.9998 8.7 28
  343.0757 36.5 119
  365.0743 3.3 10
  369.0102 10.4 34
  371.0261 3.2 10
  383.0854 5.5 17
  387.0218 43.7 142
  389.0378 3.6 11
  401.0961 4.7 15
  405.0325 63.3 207
  419.108 132.1 432
  423.0439 3.5 11
  445.0441 3.7 12
  463.0529 25.3 82
  481.0646 170.2 556
  495.1392 3.9 12
  499.0747 41.6 136
  575.108 305.3 999
//
