ACCESSION: MSBNK-Antwerp_Univ-AN118408
RECORD_TITLE: Isodecyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
DATE: 2021.08.09
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1184
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Isodecyl diphenyl phosphate
CH$NAME: 8-methylnonyl diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₃₁O₄P
CH$EXACT_MASS: 390.1960
CH$SMILES: CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
CH$IUPAC: InChI=1S/C22H31O4P/c1-20(2)14-8-4-3-5-13-19-24-27(23,25-21-15-9-6-10-16-21)26-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3
CH$LINK: CAS 29761-21-5
CH$LINK: PUBCHEM CID:34697
CH$LINK: INCHIKEY RYUJRXVZSJCHDZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31929
CH$LINK: COMPTOX DTXSID60274200

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1458
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.109 min

MS$FOCUSED_ION: BASE_PEAK 251.0463
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2033
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 61080.85
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1

PK$SPLASH: splash10-0fb9-9520000000-e601b3a242bdbdb51d36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0232 C4H3+ 1 51.0229 4.44
  57.0701 C4H9+ 1 57.0699 3.16
  71.0864 C5H11+ 1 71.0855 11.59
  77.0388 C6H5+ 1 77.0386 2.61
  81.018 CH5O4+ 1 81.0182 -2.39
  95.0488 C6H7O+ 1 95.0491 -3.25
  129.0072 C5H6O2P+ 1 129.01 -21.95
  151.0533 C12H7+ 2 151.0542 -6.33
  152.0615 C12H8+ 2 152.0621 -3.81
  153.0691 C12H9+ 2 153.0699 -4.87
  154.0726 C5H15O3P+ 1 154.0753 -17.68
  157.0056 C6H6O3P+ 2 157.0049 4.51
  168.055 C5H13O4P+ 2 168.0546 2.69
  171.0814 C12H11O+ 2 171.0804 5.72
  175.0155 C6H8O4P+ 2 175.0155 -0.11
  215.0252 C12H8O2P+ 1 215.0256 -1.95
  216.0289 C12H9O2P+ 1 216.0335 -21.32
  233.0362 C12H10O3P+ 2 233.0362 -0.24
  251.0461 C12H12O4P+ 2 251.0468 -2.6
  252.0489 C12H13O4P+ 1 252.0546 -22.77
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.0232 2013.2 100
  57.0701 2102 104
  71.0864 539.1 26
  77.0388 20097.2 999
  81.018 321.2 15
  95.0488 3686 183
  129.0072 422.8 21
  151.0533 1154.8 57
  152.0615 5516.4 274
  153.0691 6849.9 340
  154.0726 392.2 19
  157.0056 679 33
  168.055 479.1 23
  171.0814 285.9 14
  175.0155 1977.5 98
  215.0252 3400.1 169
  216.0289 405.3 20
  233.0362 1026.1 51
  251.0461 3804.6 189
  252.0489 871 43
//