ACCESSION: MSBNK-Eawag-EQ501409
RECORD_TITLE: Methyldiphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0ufr-9000000000-141de477ad045459ea87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.68
  51.0229 C4H3+ 1 51.0229 -0.88
  53.0385 C4H5+ 1 53.0386 -0.61
  56.9889 C2H2P+ 1 56.9889 0.12
  59.0489 C3H7O+ 1 59.0491 -3.51
  65.0385 C5H5+ 1 65.0386 -0.5
  68.9889 C3H2P+ 1 68.9889 0.75
  77.0385 C6H5+ 1 77.0386 -0.72
  78.0463 C6H6+ 1 78.0464 -1.72
  83.0045 C4H4P+ 1 83.0045 -0.42
  91.0542 C7H7+ 1 91.0542 -0.73
  94.0412 C6H6O+ 1 94.0413 -1.58
  95.0044 C5H4P+ 1 95.0045 -0.92
  95.049 C6H7O+ 1 95.0491 -1.44
  101.0152 C4H6OP+ 1 101.0151 1.16
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  50.0151 15326334 105
  51.0229 145666272 999
  53.0385 8365777.5 57
  56.9889 4218000 28
  59.0489 2408206.5 16
  65.0385 17545730 120
  68.9889 3990898 27
  77.0385 88542648 607
  78.0463 5576887.5 38
  83.0045 3385976 23
  91.0542 18203034 124
  94.0412 7791865 53
  95.0044 4306307 29
  95.049 27153594 186
  101.0152 3137698.2 21
  105.0446 26258880 180
//