ACCESSION: MSBNK-Eawag-EQ500406
RECORD_TITLE: Phenylphosphonic Acid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$SPLASH: splash10-056s-9400000000-c58f35a8c1f5cf1d5e53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.84
  53.0386 C4H5+ 1 53.0386 -0.25
  77.0385 C6H5+ 1 77.0386 -0.53
  79.0542 C6H7+ 1 79.0542 -0.57
  80.9735 H2O3P+ 1 80.9736 -0.87
  81.0336 C5H5O+ 1 81.0335 1.84
  94.0414 C6H6O+ 1 94.0413 0.85
  95.0491 C6H7O+ 1 95.0491 -0.71
  141.0099 C6H6O2P+ 1 141.01 -0.84
  159.0206 C6H8O3P+ 1 159.0206 -0.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.023 114171.8 21
  53.0386 908573.9 171
  77.0385 5305226.5 999
  79.0542 3463221.2 652
  80.9735 654349.5 123
  81.0336 47171.3 8
  94.0414 144864.8 27
  95.0491 2688141 506
  98.9841 2076646.6 391
  105.0447 3339293.2 628
  141.0099 1307568.9 246
  159.0206 3087455.8 581
  173.0364 92045.7 17
//