ACCESSION: MSBNK-Keio_Univ-KO001793
RECORD_TITLE: (-)-Shikimic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S012

CH$NAME: Shikimate
CH$NAME: Shikimic acid
CH$NAME: 3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid
CH$NAME: (-)-Shikimic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₀O₅
CH$EXACT_MASS: 174.05282
CH$SMILES: OC(=O)C(C1)=CC([H])(O)C([H])(O)C([H])(O)1
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: CHEMPDB SKM
CH$LINK: KEGG C00493
CH$LINK: NIKKAJI J3.267K
CH$LINK: PUBCHEM SID:3776
CH$LINK: INCHIKEY JXOHGGNKMLTUBP-HSUXUTPPSA-N
CH$LINK: COMPTOX DTXSID4032039

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9000000000-26dfc876ae35c2cdb845
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  35.300 153465.5 27
  39.000 94059.5 16
  41.000 118812.0 21
  43.100 331683.5 58
  45.100 207921.0 36
  46.600 19802.0 3
  49.000 14851.5 3
  51.200 49505.0 9
  52.800 34653.5 6
  54.200 14851.5 3
  55.200 128713.0 23
  57.000 34653.5 6
  59.200 5702976.0 999
  65.200 475248.0 83
  67.300 99010.0 17
  69.000 59406.0 10
  71.000 158416.0 28
  75.000 94059.5 16
  79.100 292079.5 51
  80.300 158416.0 28
  81.300 94059.5 16
  82.200 138614.0 24
  90.700 14851.5 3
  93.300 2618814.5 459
  96.300 49505.0 9
  97.200 49505.0 9
  111.000 49505.0 9
  139.600 14851.5 3
//