ACCESSION: MSBNK-Keio_Univ-KO001790
RECORD_TITLE: (-)-Shikimic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0a4i-9300000000-12d15a049b141a37f34e
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  35.000 524753.0 13
  43.400 237624.0 6
  45.000 425743.0 10
  46.900 54455.5 1
  55.400 297030.0 7
  57.300 183168.5 4
  57.900 138614.0 3
  59.100 40886179.5 999
  65.300 44554.5 1
  66.700 14851.5 1
  69.300 405941.0 10
  71.000 579208.5 14
  73.100 5019807.0 123
  75.200 153465.5 4
  77.100 89109.0 2
  79.100 346535.0 8
  81.300 757426.5 19
  83.200 3287132.0 80
  85.400 1564358.0 38
  87.100 39604.0 1
  93.100 13524766.0 330
  96.300 128713.0 3
  96.800 301980.5 7
  98.400 44554.5 1
  99.100 3455449.0 84
  101.100 391089.5 10
  108.900 79208.0 2
  111.100 6297036.0 154
  113.000 1143565.5 28
  114.700 54455.5 1
  119.000 361386.5 9
  124.900 34653.5 1
  127.500 94059.5 2
  128.800 1212872.5 30
  137.200 11559417.5 282
  140.100 19802.0 1
  140.800 287129.0 7
  143.000 737624.5 18
  155.200 1306932.0 32
  173.200 1475249.0 36
  195.200 183168.5 4
//