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MassBank Record: EQ358704

Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+

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

ACCESSION: EQ358704
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0600-7950000000-e2d13a2344007f1cf60a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0149 C4H2+ 1 50.0151 -4.83
  51.0229 C4H3+ 1 51.0229 -0.91
  53.0022 C3HO+ 1 53.0022 -0.21
  53.0386 C4H5+ 1 53.0386 -0.12
  53.9975 C2NO+ 1 53.9974 0.18
  55.0178 C3H3O+ 1 55.0178 -0.02
  55.0542 C4H7+ 1 55.0542 0.24
  57.0699 C4H9+ 1 57.0699 0.06
  59.0491 C3H7O+ 1 59.0491 -0.36
  62.9996 CH4OP+ 1 62.9994 2.26
  65.0385 C5H5+ 1 65.0386 -1.33
  67.0542 C5H7+ 1 67.0542 -0.99
  69.0699 C5H9+ 1 69.0699 -0.24
  71.0855 C5H11+ 1 71.0855 -0.52
  74.0963 C4H12N+ 1 74.0964 -1.7
  77.0384 C6H5+ 1 77.0386 -2.16
  79.0542 C6H7+ 1 79.0542 -0.97
  81.0699 C6H9+ 1 81.0699 0.53
  87.0441 C4H7O2+ 1 87.0441 0.28
  91.0543 C7H7+ 1 91.0542 0.92
  93.0335 C6H5O+ 1 93.0335 0.42
  95.0044 C5H4P+ 1 95.0045 -1.09
  95.0492 C6H7O+ 1 95.0491 0.2
  95.0855 C7H11+ 1 95.0855 -0.28
  98.0362 C5H6O2+ 2 98.0362 0.2
  101.0598 C5H9O2+ 1 101.0597 0.63
  105.0335 C7H5O+ 1 105.0335 -0.3
  105.0448 C6H5N2+ 1 105.0447 0.43
  105.0699 C8H9+ 1 105.0699 -0.06
  107.0855 C8H11+ 1 107.0855 -0.06
  109.0649 C7H9O+ 1 109.0648 0.54
  109.1014 C8H13+ 1 109.1012 1.86
  111.0441 C6H7O2+ 2 111.0441 0.13
  119.0857 C9H11+ 1 119.0855 1.2
  121.0284 C7H5O2+ 2 121.0284 0.12
  121.0396 C6H5N2O+ 1 121.0396 -0.16
  128.062 C10H8+ 1 128.0621 -0.33
  129.0697 C10H9+ 1 129.0699 -1.52
  141.01 C6H6O2P+ 1 141.01 0.2
  154.0776 C12H10+ 1 154.0777 -0.4
  171.036 C11H8P+ 1 171.0358 1.03
  173.0515 C11H10P+ 1 173.0515 0.04
  183.0358 C12H8P+ 1 183.0358 -0.02
  201.0462 C12H10OP+ 1 201.0464 -0.64
  219.057 C12H12O2P+ 1 219.0569 0.31
  233.0729 C13H14O2P+ 1 233.0726 1.15
  279.0932 C18H16OP+ 1 279.0933 -0.5
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  50.0149 462.4 2
  51.0229 1672 9
  53.0022 2807.3 15
  53.0386 375.8 2
  53.9975 429.3 2
  55.0178 745.8 4
  55.0542 1568.3 8
  57.0699 120391.8 655
  59.0491 7911.8 43
  62.9996 731.5 3
  65.0385 24698.9 134
  67.0542 816.9 4
  69.0699 731.2 3
  71.0855 5140.2 28
  74.0963 429.3 2
  77.0384 708.2 3
  79.0542 4958.3 27
  81.0699 2363.8 12
  87.0441 5112.9 27
  91.0543 995.1 5
  93.0335 15093.6 82
  95.0044 520.1 2
  95.0492 3223.7 17
  95.0855 749.7 4
  98.0362 2102.5 11
  101.0598 2354.4 12
  105.0335 884.2 4
  105.0448 2235.7 12
  105.0699 662.2 3
  107.0855 642.3 3
  109.0649 433.3 2
  109.1014 532.6 2
  111.0441 8009.2 43
  119.0857 913.4 4
  121.0284 183349.8 999
  121.0396 33767.8 183
  128.062 869.4 4
  129.0697 1853.4 10
  141.01 2156.9 11
  154.0776 2496.5 13
  171.036 4412.9 24
  173.0515 14520.6 79
  183.0358 2557.2 13
  201.0462 12468.1 67
  219.057 147148.7 801
  233.0729 4264.4 23
  279.0932 10714.5 58
//

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