ACCESSION: MSBNK-LCSB-LU082504
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 825
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8870
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8869
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Triphenylphosphine oxide
CH$NAME: diphenylphosphorylbenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅OP
CH$EXACT_MASS: 278.0861
CH$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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.902 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0933
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 48890444
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 2.99.2

PK$SPLASH: splash10-0uk9-1790000000-684dca017740aeb4ec57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 2.58
  53.0386 C4H5+ 1 53.0386 0.1
  55.0178 C3H3O+ 1 55.0178 -0.98
  77.0387 C6H5+ 1 77.0386 1.4
  78.0465 C6H6+ 1 78.0464 1.05
  81.0335 C5H5O+ 1 81.0335 -0.05
  91.0541 C7H7+ 1 91.0542 -1.34
  94.0413 C6H6O+ 1 94.0413 -0.09
  95.0045 C5H4P+ 1 95.0045 -0.42
  95.0491 C6H7O+ 1 95.0491 -0.14
  97.0203 C5H6P+ 1 97.0202 1.14
  105.0336 C7H5O+ 1 105.0335 1.5
  107.0045 C6H4P+ 1 107.0045 -0.13
  113.0151 C5H6OP+ 1 113.0151 -0.17
  115.0544 C9H7+ 1 115.0542 1.17
  122.9994 C6H4OP+ 1 122.9994 0.04
  125.015 C6H6OP+ 1 125.0151 -0.69
  128.062 C10H8+ 1 128.0621 -0.54
  129.0698 C10H9+ 1 129.0699 -0.63
  133.0201 C8H6P+ 1 133.0202 -0.49
  141.07 C11H9+ 1 141.0699 0.52
  145.0202 C9H6P+ 1 145.0202 0.5
  147.036 C9H8P+ 1 147.0358 1.26
  152.0623 C12H8+ 1 152.0621 1.67
  153.0699 C12H9+ 1 153.0699 -0.12
  154.0776 C12H10+ 1 154.0777 -0.4
  155.0856 C12H11+ 1 155.0855 0.21
  159.0358 C10H8P+ 1 159.0358 0.22
  171.0358 C11H8P+ 1 171.0358 -0.05
  173.0514 C11H10P+ 1 173.0515 -0.1
  183.0358 C12H8P+ 1 183.0358 0.15
  185.0514 C12H10P+ 1 185.0515 -0.3
  186.0237 C11H7OP+ 1 186.0229 4.03
  199.0308 C12H8OP+ 1 199.0307 0.38
  201.0463 C12H10OP+ 1 201.0464 -0.18
  279.0932 C18H16OP+ 1 279.0933 -0.29
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  51.0231 15523.8 1
  53.0386 374279.2 37
  55.0178 22149.1 2
  77.0387 248828.9 24
  78.0465 17242.1 1
  81.0335 21555 2
  91.0541 48375.9 4
  94.0413 35694.6 3
  95.0045 628314.6 62
  95.0491 1045212.3 104
  97.0203 12473.8 1
  105.0336 67222.1 6
  107.0045 39011.9 3
  113.0151 32054.3 3
  115.0544 27842.6 2
  122.9994 123617.3 12
  125.015 58796.4 5
  128.062 526603.2 52
  129.0698 499674.6 50
  133.0201 179098.8 17
  141.07 90259.4 9
  145.0202 10154.2 1
  147.036 64493.2 6
  152.0623 21095 2
  153.0699 51578.4 5
  154.0776 487108.3 48
  155.0856 19204.5 1
  159.0358 34790.8 3
  171.0358 1140948.2 114
  173.0514 5165618 517
  183.0358 776366.8 77
  185.0514 50817.8 5
  186.0237 13733.8 1
  199.0308 111015.8 11
  201.0463 9973355 999
  279.0932 2041307 204
//