MassBank Record: RP017513



 Shikimic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP017513
RECORD_TITLE: Shikimic acid; LC-ESI-QTOF; MS2; CE: 40; 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 175

CH$NAME: Shikimic acid CH$NAME: (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C7H10O5 CH$EXACT_MASS: 174.0528 CH$SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O CH$IUPAC: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 CH$LINK: CAS 138-59-0 CH$LINK: CHEBI 16119 CH$LINK: KEGG C00493 CH$LINK: PUBCHEM CID:8742 CH$LINK: INCHIKEY JXOHGGNKMLTUBP-HSUXUTPPSA-N CH$LINK: CHEMSPIDER 8412
AC$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 40 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$FOCUSED_ION: BASE_PEAK 173.0462 MS$FOCUSED_ION: PRECURSOR_M/Z 173.0455 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: splash10-00kf-9000000000-d5821372fd8a830dc962 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 61.9887 32 29 65.0396 764 715 69.0343 72 67 71.0136 174 163 75.0238 40 37 81.0348 46 43 93.0349 1066 999 109.0296 28 26 //