ACCESSION: MSBNK-BAFG-CSL23111014113
RECORD_TITLE: Resorcinol bis(diphenyl phosphate); LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0v00-1950000000-373e5179bfd015671032
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  39.0229 0.7 19
  46.9677 0.8 21
  49.0067 0.5 13
  50.015 1.8 49
  51.0228 9 246
  63.0229 1.5 41
  65.0382 1.9 52
  74.0152 1.3 35
  75.0227 1.6 43
  76.0312 0.9 24
  77.0385 22.1 604
  78.0465 0.5 13
  87.0222 0.6 16
  89.0386 2.2 60
  91.0547 1.3 35
  92.0258 1.5 41
  95.0489 1 27
  98.0152 1.3 35
  99.0233 1.2 32
  101.0386 1 27
  102.046 3.5 95
  103.0544 0.8 21
  105.0448 0.9 24
  107.0055 0.9 24
  109.0268 0.5 13
  110.0144 0.5 13
  113.0374 1.8 49
  114.0466 1.7 46
  115.0542 23.2 634
  121.0199 0.9 24
  122.017 0.7 19
  123.0234 0.5 13
  124.03 0.5 13
  125.0387 2.7 73
  126.0463 3.4 93
  127.0545 4.8 131
  128.062 12.1 331
  129.0334 0.4 10
  129.0689 1 27
  130.0412 1 27
  131.0491 2.4 65
  133.0196 2.4 65
  138.046 0.7 19
  138.9946 1.2 32
  139.0546 22.9 626
  140.0624 3.3 90
  141.071 6.5 177
  144.013 0.5 13
  145.0197 1.1 30
  147.0359 1.2 32
  149.0147 1.3 35
  149.0396 1.7 46
  150.0465 17.1 468
  151.0546 12.9 353
  152.0629 36.5 999
  153.0708 0.9 24
  154.0446 0.6 16
  154.9896 0.7 19
  155.0502 3 82
  156.0138 0.4 10
  156.0573 3.1 84
  157.0206 3 82
  157.0645 1 27
  159.0363 1.5 41
  163.0552 1 27
  164.0601 0.8 21
  165.0701 2.7 73
  168.0572 20.8 569
  169.0656 0.7 19
  170.0748 0.6 16
  173.0159 2.4 65
  174.023 0.4 10
  175.0159 1 27
  175.03 0.8 21
  176.0623 1.6 43
  177.0105 5.2 142
  177.0701 0.7 19
  178.0775 2.9 79
  179.0614 2.2 60
  183.0424 1.2 32
  184.0522 5.2 142
  185.0161 0.4 10
  185.0586 0.5 13
  186.023 1.2 32
  187.0307 1.4 38
  187.0541 1.4 38
  188.0635 1.7 46
  189.0701 9.5 260
  190.0785 1.2 32
  191.0859 1.1 30
  198.0464 0.5 13
  199.0366 0.5 13
  199.0544 0.7 19
  200.0623 6.6 180
  201.0092 1 27
  201.0711 4.2 114
  202.018 0.5 13
  202.0783 11.5 314
  203.0255 1.8 49
  203.0863 1.6 43
  204.0919 0.5 13
  205.0044 2.9 79
  205.0651 2.1 57
  207.0363 1.5 41
  211.0601 0.5 13
  212.0639 0.5 13
  213.0121 0.8 21
  213.0712 9 246
  214.0793 2.5 68
  215.0268 2 54
  215.0865 12.8 350
  216.0935 0.6 16
  218.0736 2.9 79
  219.0809 0.6 16
  221.0562 0.5 13
  222.0088 3.4 93
  222.0504 0.9 24
  223.0161 1.3 35
  223.0548 0.8 21
  224.0634 12.1 331
  225.0707 10.5 287
  226.0789 20.2 552
  227.0869 2.4 65
  228.0938 1 27
  229.0075 2.1 57
  229.0659 1.2 32
  231.0285 3.1 84
  231.0817 2.6 71
  233.053 1.4 38
  234.0681 1.2 32
  242.073 5.3 145
  243.0807 1.4 38
  244.0903 0.8 21
  248.0258 0.4 10
  250.0769 0.9 24
  252.0966 0.6 16
  253.0878 0.6 16
  258.0676 0.8 21
  260.0396 1.9 52
  263.0874 1.1 30
  265.1014 0.6 16
  274.0772 1.2 32
  275.0928 0.5 13
  276.0952 2.9 79
  287.0861 1.2 32
  289.0446 0.9 24
  289.1031 2.7 73
  298.0791 1.8 49
  299.0864 1.2 32
  300.0962 6 164
  302.109 1.1 30
  305.0934 0.5 13
//
