ACCESSION: MSBNK-Athens_Univ-AU247205
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2472

CH$NAME: Triphenylphosphine oxide
CH$NAME: diphenylphosphorylbenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅OP
CH$EXACT_MASS: 278.0860517
CH$SMILES: O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
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$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.936 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 279.0927
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0933
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0fl0-0910000000-cf82e4b820f21055107f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.9993 C6H4OP+ 1 122.9994 -0.75
  125.014 C6H6OP+ 1 125.0151 -8.53
  128.0614 C10H8+ 1 128.0621 -5.47
  129.0693 C10H9+ 1 129.0699 -4.62
  130.0737 C9[13]CH9+ 1 130.0738 -0.48
  133.0194 C8H6P+ 1 133.0202 -6.09
  141.0681 C11H9+ 1 141.0699 -12.69
  142.0722 C10[13]CH9+ 1 142.0738 -10.95
  145.0183 C9H6P+ 1 145.0202 -13.08
  147.035 C9H8P+ 1 147.0358 -5.59
  152.0606 C12H8+ 1 152.0621 -9.82
  153.0684 C12H9+ 1 153.0699 -9.86
  154.0762 C12H10+ 1 154.0777 -9.68
  155.0798 C11[13]CH10+ 1 155.0816 -11.84
  157.0184 C10H6P+ 1 157.0202 -11.26
  170.0272 C11H7P+ 1 170.028 -4.52
  171.0351 C11H8P+ 1 171.0358 -4.4
  172.0397 C10[13]CH8P+ 1 172.0397 -0.3
  173.0504 C11H10P+ 1 173.0515 -6.26
  174.0538 C10[13]CH10P+ 1 174.0554 -8.84
  183.0342 C12H8P+ 1 183.0358 -8.63
  184.0381 C11[13]CH8P+ 1 184.0397 -8.79
  199.0293 C12H8OP+ 1 199.0307 -6.98
  201.0457 C12H10OP+ 1 201.0464 -3.19
  202.0499 C11[13]CH10OP+ 1 202.0503 -1.87
  279.0931 C18H16OP+ 1 279.0933 -0.65
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  122.9993 1236 119
  125.014 748 72
  128.0614 5408 523
  129.0693 3616 350
  130.0737 452 43
  133.0194 3328 322
  141.0681 1612 156
  142.0722 316 30
  145.0183 392 37
  147.035 1512 146
  152.0606 1592 154
  153.0684 2176 210
  154.0762 5212 504
  155.0798 712 68
  157.0184 436 42
  170.0272 1136 109
  171.0351 7860 760
  172.0397 1128 109
  173.0504 10320 999
  174.0538 1548 149
  183.0342 6960 673
  184.0381 936 90
  199.0293 640 61
  201.0457 9240 894
  202.0499 1044 101
  279.0931 316 30
//