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MassBank Record: EQ358702

Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ358702
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3587

CH$NAME: Triphenylphosphine oxide
CH$NAME: Triphenylphosphineoxide
CH$NAME: (diphenylphosphoroso)benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15OP
CH$EXACT_MASS: 278.08605
CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
CH$LINK: CAS 791-28-6
CH$LINK: CHEBI 36601
CH$LINK: PUBCHEM CID:13097
CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12549
CH$LINK: COMPTOX DTXSID2022121

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 391.2839
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0933
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-056r-7090000000-04873b4a0da359602abc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0149 C4H2+ 1 50.0151 -4.23
  51.0228 C4H3+ 1 51.0229 -2.28
  53.0021 C3HO+ 1 53.0022 -1.15
  57.0699 C4H9+ 1 57.0699 0.06
  59.0491 C3H7O+ 1 59.0491 -0.19
  65.0385 C5H5+ 1 65.0386 -0.87
  69.0699 C5H9+ 1 69.0699 -0.24
  71.0855 C5H11+ 1 71.0855 -0.52
  74.0964 C4H12N+ 1 74.0964 -0.75
  76.0305 C6H4+ 1 76.0308 -2.91
  79.0543 C6H7+ 1 79.0542 0.67
  81.0697 C6H9+ 1 81.0699 -2.06
  87.0441 C4H7O2+ 1 87.0441 0.28
  89.0709 C3H9N2O+ 1 89.0709 -0.55
  95.0858 C7H11+ 1 95.0855 2.87
  97.0649 C6H9O+ 1 97.0648 0.71
  101.0597 C5H9O2+ 1 101.0597 0.24
  107.0857 C8H11+ 1 107.0855 1.24
  109.0648 C7H9O+ 1 109.0648 -0.1
  117.0909 C6H13O2+ 1 117.091 -1.33
  119.0857 C9H11+ 1 119.0855 1.03
  121.0282 C7H5O2+ 2 121.0284 -1.87
  123.0438 C7H7O2+ 2 123.0441 -1.75
  123.0803 C8H11O+ 1 123.0804 -1.56
  123.1168 C9H15+ 1 123.1168 -0.14
  159.1171 C12H15+ 1 159.1168 1.65
  161.0962 C11H13O+ 1 161.0961 0.74
  201.0458 C12H10OP+ 1 201.0464 -2.92
  219.0569 C12H12O2P+ 1 219.0569 -0.15
  279.0934 C18H16OP+ 1 279.0933 0.19
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  50.0149 769.6 3
  51.0228 921.6 3
  53.0021 800 3
  57.0699 158653 656
  59.0491 9818.1 40
  65.0385 5410.6 22
  69.0699 536 2
  71.0855 15558.6 64
  74.0964 591.5 2
  76.0305 1825.9 7
  79.0543 1737.1 7
  81.0697 576 2
  87.0441 10286.9 42
  89.0709 557.1 2
  95.0858 415 1
  97.0649 412.6 1
  101.0597 8948.5 37
  107.0857 488.4 2
  109.0648 513.6 2
  117.0909 579.7 2
  119.0857 457.5 1
  121.0282 530.7 2
  123.0438 573.9 2
  123.0803 592.4 2
  123.1168 667.4 2
  159.1171 652.2 2
  161.0962 700 2
  201.0458 530.3 2
  219.0569 10373 42
  279.0934 241449.5 999
//

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