ACCESSION: MSBNK-Eawag-EQ500405
RECORD_TITLE: Phenylphosphonic Acid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-0a6r-7900000000-e22511b38cd6a08700ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.4
  77.0386 C6H5+ 1 77.0386 -0.13
  79.0542 C6H7+ 1 79.0542 -0.18
  80.9736 H2O3P+ 1 80.9736 -0.12
  94.0412 C6H6O+ 1 94.0413 -0.93
  95.0492 C6H7O+ 1 95.0491 0.49
  141.01 C6H6O2P+ 1 141.01 -0.3
  159.0206 C6H8O3P+ 1 159.0206 -0.04
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0386 482197.9 59
  77.0386 3239444.2 401
  79.0542 4407014 546
  80.9736 692789.6 85
  94.0412 93920.6 11
  95.0492 1593684.2 197
  98.9841 1623141.6 201
  105.0447 2151264.2 266
  141.01 3407314.8 422
  159.0206 8060182.5 999
  173.0366 186012.8 23
//