ACCESSION: MSBNK-Eawag-EQ500407
RECORD_TITLE: Phenylphosphonic Acid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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 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$SPLASH: splash10-004j-9200000000-46c98260290fa05c8a60
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.58
  53.0385 C4H5+ 1 53.0386 -0.54
  55.0178 C3H3O+ 1 55.0178 -1.52
  62.9629 O2P+ 1 62.963 -2.06
  77.0385 C6H5+ 1 77.0386 -0.62
  78.0466 C6H6+ 1 78.0464 2.87
  79.0542 C6H7+ 1 79.0542 -0.76
  80.9736 H2O3P+ 1 80.9736 -0.69
  81.0336 C5H5O+ 1 81.0335 0.9
  94.0411 C6H6O+ 1 94.0413 -2.15
  95.0491 C6H7O+ 1 95.0491 -0.55
  141.0101 C6H6O2P+ 1 141.01 1
  159.0206 C6H8O3P+ 1 159.0206 -0.04
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  51.0229 1169801.2 177
  53.0385 990977.3 150
  55.0178 60414.2 9
  62.9629 241550.2 36
  77.0385 6571469 999
  78.0466 66678.3 10
  79.0542 1461982 222
  80.9736 760822.1 115
  81.0336 74388.8 11
  94.0411 187129.4 28
  95.0491 2661649 404
  98.9841 2118002.2 321
  105.0446 3556092.5 540
  141.0101 112167.2 17
  159.0206 233915.5 35
//