ACCESSION: MSBNK-BGC_Munich-RP017503
RECORD_TITLE: Shikimic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.24
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$LINK: CHEMSPIDER 8412
CH$LINK: COMPTOX DTXSID4032039

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 POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 0.657 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 157.0488
MS$FOCUSED_ION: PRECURSOR_M/Z 175.0601
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$SPLASH: splash10-004i-9000000000-9d3f05c288a1c32bd52b
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
77.039 68 999
//