ACCESSION: MSBNK-Eawag-EQ501406
RECORD_TITLE: Methyldiphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4r-2900000000-2089f9c136c0c9b7ed56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 2.19
  53.0385 C4H5+ 1 53.0386 -1.76
  77.0385 C6H5+ 1 77.0386 -0.72
  91.0542 C7H7+ 1 91.0542 -0.82
  92.0621 C7H8+ 1 92.0621 0.91
  95.0044 C5H4P+ 1 95.0045 -1.4
  95.049 C6H7O+ 1 95.0491 -1.28
  109.02 C6H6P+ 1 109.0202 -1.51
  111.0358 C6H8P+ 1 111.0358 0.01
  121.02 C7H6P+ 1 121.0202 -1.08
  125.0153 C6H6OP+ 1 125.0151 2.14
  137.015 C7H6OP+ 1 137.0151 -0.72
  139.0306 C7H8OP+ 1 139.0307 -1.09
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.023 2223437.8 11
  53.0385 7194211 36
  77.0385 70869064 360
  91.0542 26741140 136
  92.0621 2916478 14
  95.0044 4446144 22
  95.049 46836716 238
  105.0446 28339840 144
  109.02 42446136 216
  111.0358 23504840 119
  121.02 34824288 177
  125.0153 5147727.5 26
  137.015 11311066 57
  139.0306 196185152 999
  157.0412 156788464 798
  171.0569 17478778 89
//