ACCESSION: MSBNK-BGC_Munich-RP022412
RECORD_TITLE: Ortophosphate; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 224

CH$NAME: Ortophosphate
CH$NAME: phosphoric acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: H₃O₄P
CH$EXACT_MASS: 97.9769
CH$SMILES: OP(=O)(O)O
CH$IUPAC: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
CH$LINK: CHEBI 26078
CH$LINK: PUBCHEM CID:1004
CH$LINK: INCHIKEY NBIIXXVUZAFLBC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 979
CH$LINK: COMPTOX DTXSID5024263

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.656 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 78.9591
MS$FOCUSED_ION: PRECURSOR_M/Z 96.9696
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-004i-9000000000-f174141d67de71f050e8
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
62.9641 68 4
78.9591 15704 999
//