ACCESSION: MSBNK-Eawag-EQ500408
RECORD_TITLE: Phenylphosphonic Acid; 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 5004

CH$NAME: Phenylphosphonic Acid
CH$NAME: Benzenephosphonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₇O₃P
CH$EXACT_MASS: 158.0133
CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O
CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
CH$LINK: CAS 1571-33-1
CH$LINK: PUBCHEM CID:15295
CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14560
CH$LINK: COMPTOX DTXSID2044399

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 9.024 min

MS$FOCUSED_ION: BASE_PEAK 159.0205
MS$FOCUSED_ION: PRECURSOR_M/Z 159.0206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40454812
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$SPLASH: splash10-0fba-9100000000-0042cf4f0619308f1715
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.9681 OP+ 1 46.9681 -1.31
  50.0152 C4H2+ 1 50.0151 2.52
  51.0229 C4H3+ 1 51.0229 -0.43
  53.0386 C4H5+ 1 53.0386 -0.03
  62.963 O2P+ 1 62.963 -0.06
  77.0386 C6H5+ 1 77.0386 -0.23
  78.0463 C6H6+ 1 78.0464 -1.62
  79.0542 C6H7+ 1 79.0542 -0.76
  80.9736 H2O3P+ 1 80.9736 0.07
  81.0333 C5H5O+ 1 81.0335 -1.83
  94.0413 C6H6O+ 1 94.0413 0.28
  95.0491 C6H7O+ 1 95.0491 0.01
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  46.9681 47785.2 9
  50.0152 122421.6 23
  51.0229 4236700.5 820
  53.0386 652519.4 126
  62.963 814205.8 157
  77.0386 5156151.5 999
  78.0463 79918.8 15
  79.0542 468554.4 90
  80.9736 590187.6 114
  81.0333 40580.6 7
  94.0413 90276.5 17
  95.0491 1838324.5 356
  98.9842 1637260.6 317
  105.0447 2155245.2 417
//