ACCESSION: MSBNK-Eawag-EQ500459
RECORD_TITLE: Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 180%; 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$NAME: Phenylphosphonic Acid
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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 9.056 min

MS$FOCUSED_ION: BASE_PEAK 157.0059
MS$FOCUSED_ION: PRECURSOR_M/Z 157.006
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 66013108
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$SPLASH: splash10-004i-9000000000-005cfaeff1388f7e75ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9641 O2P- 1 62.9641 -0.22
  78.959 O3P- 1 78.9591 -0.09
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  62.9641 2277366.5 79
  78.959 28645918 999
//