MassBank Record: RP017512



 Shikimic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP017512
RECORD_TITLE: Shikimic acid; 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 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 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$FOCUSED_ION: BASE_PEAK 173.0462 MS$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: splash10-00dl-9000000000-7a314afae0703ae5e069 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 58.0063 160 51 59.0144 126 40 69.0344 276 88 71.0136 434 139 71.0504 52 16 73.0296 3102 999 81.034 164 52 81.055 48 15 83.0504 914 294 84.0548 34 10 85.0289 148 47 93.0349 2656 855 94.0384 152 48 99.0454 202 65 111.0456 172 55 //