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MassBank Record: EQ358707

Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+

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

ACCESSION: EQ358707
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-014i-9200000000-1f8525da952d7086c999
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.43
  51.023 C4H3+ 1 51.0229 0.46
  53.0022 C3HO+ 1 53.0022 0.36
  53.0386 C4H5+ 1 53.0386 0.44
  53.9975 C2NO+ 1 53.9974 0.18
  55.0179 C3H3O+ 1 55.0178 0.34
  55.0542 C4H7+ 1 55.0542 0.06
  57.0699 C4H9+ 1 57.0699 0.23
  59.0492 C3H7O+ 1 59.0491 0.66
  65.0386 C5H5+ 1 65.0386 -0.1
  67.0542 C5H7+ 1 67.0542 -0.84
  68.9889 C3H2P+ 1 68.9889 0.68
  77.0385 C6H5+ 1 77.0386 -0.47
  79.0542 C6H7+ 1 79.0542 -0.21
  81.0336 C5H5O+ 1 81.0335 0.73
  83.0491 C5H7O+ 1 83.0491 -0.86
  91.0543 C7H7+ 1 91.0542 0.59
  93.0335 C6H5O+ 1 93.0335 0.31
  95.0045 C5H4P+ 1 95.0045 0.18
  95.0491 C6H7O+ 1 95.0491 0.09
  97.0076 C8H+ 1 97.0073 3.13
  98.0362 C5H6O2+ 2 98.0362 0.2
  105.0447 C6H5N2+ 1 105.0447 0.15
  107.0045 C6H4P+ 1 107.0045 0.34
  111.044 C6H7O2+ 2 111.0441 -0.05
  115.0543 C9H7+ 1 115.0542 0.29
  121.0284 C7H5O2+ 2 121.0284 0.03
  121.0396 C6H5N2O+ 1 121.0396 0.01
  128.062 C10H8+ 1 128.0621 -0.33
  129.0699 C10H9+ 1 129.0699 0.26
  133.0202 C8H6P+ 1 133.0202 -0.02
  141.0699 C11H9+ 1 141.0699 0.17
  152.062 C12H8+ 1 152.0621 -0.27
  153.0699 C12H9+ 1 153.0699 -0.11
  154.0778 C12H10+ 1 154.0777 0.9
  157.0202 C10H6P+ 1 157.0202 0.11
  170.0279 C11H7P+ 1 170.028 -0.7
  171.036 C11H8P+ 1 171.0358 1.21
  183.0359 C12H8P+ 1 183.0358 0.31
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  50.0151 4074.2 5
  51.023 9572.6 12
  53.0022 15875 21
  53.0386 7790.3 10
  53.9975 3470.3 4
  55.0179 3163.3 4
  55.0542 2245.1 2
  57.0699 7944.5 10
  59.0492 1312.6 1
  65.0386 748289.1 999
  67.0542 2798.2 3
  68.9889 2225 2
  77.0385 11479.2 15
  79.0542 2625.1 3
  81.0336 1575.9 2
  83.0491 3739 4
  91.0543 2897.6 3
  93.0335 26975.8 36
  95.0045 7835.9 10
  95.0491 24449.3 32
  97.0076 876.7 1
  98.0362 2596.9 3
  105.0447 17323.3 23
  107.0045 840.2 1
  111.044 36765.7 49
  115.0543 1837.8 2
  121.0284 54641.1 72
  121.0396 82717.9 110
  128.062 7357.9 9
  129.0699 1748.5 2
  133.0202 2659.9 3
  141.0699 1507.3 2
  152.062 4079.6 5
  153.0699 4398.6 5
  154.0778 831.8 1
  157.0202 1421.5 1
  170.0279 3001.4 4
  171.036 3209.6 4
  183.0359 2984.6 3
//

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