ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 8412
CH$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 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
//