ACCESSION: MSBNK-Eawag-EQ501405
RECORD_TITLE: Methyldiphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-052r-0900000000-137d8c48de28b6ff1b56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -3.7
  77.0385 C6H5+ 1 77.0386 -0.92
  91.0542 C7H7+ 1 91.0542 -0.65
  94.0411 C6H6O+ 1 94.0413 -2.23
  95.049 C6H7O+ 1 95.0491 -1.6
  109.0201 C6H6P+ 1 109.0202 -0.67
  111.0358 C6H8P+ 1 111.0358 -0.12
  121.0201 C7H6P+ 1 121.0202 -0.83
  125.015 C6H6OP+ 1 125.0151 -0.54
  137.0149 C7H6OP+ 1 137.0151 -1.61
  139.0306 C7H8OP+ 1 139.0307 -1.09
  217.0776 C13H14OP+ 1 217.0777 -0.51
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0384 1512744.1 5
  77.0385 17540636 59
  91.0542 13424850 45
  94.0411 1918555.2 6
  95.049 19372892 65
  105.0446 5654742.5 19
  109.0201 14777095 50
  111.0358 15007956 51
  121.0201 19102666 64
  125.015 1697878.9 5
  137.0149 7175679 24
  139.0306 293824544 999
  157.0412 226628480 770
  171.0569 25033284 85
  217.0776 32191492 109
//