MassBank Record: RP022411



 Ortophosphate; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP022411
RECORD_TITLE: Ortophosphate; LC-ESI-QTOF; MS2; CE: 10; 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$LINK: CHEMSPIDER 979
AC$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 10 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-e618cbd5a94aa5860a29 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 78.9591 9846 999 96.9702 1248 126 //