ACCESSION: MSBNK-Eawag-EQ501407
RECORD_TITLE: Methyldiphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-056r-9500000000-71af69a1643640244ebd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.73
  53.0386 C4H5+ 1 53.0386 0.11
  65.0385 C5H5+ 1 65.0386 -1.56
  77.0385 C6H5+ 1 77.0386 -0.92
  78.0462 C6H6+ 1 78.0464 -2.21
  83.0046 C4H4P+ 1 83.0045 0.96
  91.0541 C7H7+ 1 91.0542 -0.99
  92.062 C7H8+ 1 92.0621 -0.75
  94.0413 C6H6O+ 1 94.0413 0.12
  95.0045 C5H4P+ 1 95.0045 0.37
  95.0491 C6H7O+ 1 95.0491 -0.71
  109.0201 C6H6P+ 1 109.0202 -0.74
  111.0357 C6H8P+ 1 111.0358 -0.81
  121.02 C7H6P+ 1 121.0202 -1.59
  125.0153 C6H6OP+ 1 125.0151 1.84
  137.0152 C7H6OP+ 1 137.0151 0.95
  139.0306 C7H8OP+ 1 139.0307 -0.87
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.0229 24132262 130
  53.0386 17088928 92
  65.0385 5731931 31
  77.0385 184053552 999
  78.0462 2798650 15
  83.0046 2532892.5 13
  91.0541 39865292 216
  92.062 3115721 16
  94.0413 13295751 72
  95.0045 10306134 55
  95.0491 67950592 368
  105.0446 63630548 345
  109.0201 50066396 271
  111.0357 13909441 75
  121.02 25884648 140
  125.0153 7150631.5 38
  137.0152 4698099 25
  139.0306 30409756 165
  157.0411 24007190 130
  171.0572 2347258.2 12
//