ACCESSION: MSBNK-Eawag-EQ501408
RECORD_TITLE: Methyldiphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 5014

CH$NAME: Methyldiphenylphosphine oxide
CH$NAME: [methyl(phenyl)phosphoryl]benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₃OP
CH$EXACT_MASS: 216.0704
CH$SMILES: CP(=O)(C1=CC=CC=C1)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C13H13OP/c1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3
CH$LINK: CAS 2129-89-7
CH$LINK: PUBCHEM CID:75041
CH$LINK: INCHIKEY PEGCITODQASXKH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 67594
CH$LINK: COMPTOX DTXSID10175556

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.297 min

MS$FOCUSED_ION: BASE_PEAK 217.0773
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0777
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1198465536
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 2.99.4

PK$SPLASH: splash10-004i-9100000000-33779cf5db471bc1539f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -2.2
  51.0229 C4H3+ 1 51.0229 -0.95
  53.0385 C4H5+ 1 53.0386 -1.11
  56.9887 C2H2P+ 1 56.9889 -2.36
  65.0385 C5H5+ 1 65.0386 -0.97
  68.9887 C3H2P+ 1 68.9889 -1.91
  77.0385 C6H5+ 1 77.0386 -0.92
  78.0462 C6H6+ 1 78.0464 -2.31
  83.0044 C4H4P+ 1 83.0045 -1.25
  91.0541 C7H7+ 1 91.0542 -0.99
  94.0412 C6H6O+ 1 94.0413 -1.01
  95.0044 C5H4P+ 1 95.0045 -1.56
  95.0491 C6H7O+ 1 95.0491 -0.79
  101.0151 C4H6OP+ 1 101.0151 0.26
  109.0201 C6H6P+ 1 109.0202 -0.81
  111.0356 C6H8P+ 1 111.0358 -2.05
  121.0202 C7H6P+ 1 121.0202 0.49
  125.0154 C6H6OP+ 1 125.0151 2.88
  139.0307 C7H8OP+ 1 139.0307 -0.54
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.015 5130415 32
  51.0229 72460648 459
  53.0385 12867782 81
  56.9887 1138539 7
  65.0385 15143505 96
  68.9887 3027617.8 19
  77.0385 157550544 999
  78.0462 4520141 28
  83.0044 6916187.5 43
  91.0541 23673176 150
  94.0412 8341845.5 52
  95.0044 7800021 49
  95.0491 39755944 252
  101.0151 3169179.2 20
  105.0446 46644016 295
  109.0201 17512764 111
  111.0356 2590512.2 16
  121.0202 5162156 32
  125.0154 1944040.8 12
  139.0307 2346305.8 14
//