ACCESSION: MSBNK-Keio_Univ-KO001792
RECORD_TITLE: (-)-Shikimic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a4i-9000000000-9864f7359ffed65d6ef0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  35.100 188119.0 11
  39.400 99010.0 6
  41.400 143564.5 8
  43.200 495050.0 29
  45.400 297030.0 17
  47.100 24752.5 1
  51.400 44554.5 3
  52.900 24752.5 1
  53.100 14851.5 1
  55.200 321782.5 19
  57.000 113861.5 7
  59.100 17193086.5 999
  65.200 559406.5 33
  67.400 54455.5 3
  69.400 311881.5 18
  71.100 539604.5 31
  73.000 336634.0 20
  75.000 143564.5 8
  78.000 34653.5 2
  79.200 440594.5 26
  79.900 138614.0 8
  81.200 306931.0 18
  81.700 59406.0 3
  83.100 128713.0 7
  91.100 29703.0 2
  93.100 7376245.0 429
  95.800 69307.0 4
  96.800 49505.0 3
  98.100 19802.0 1
  98.800 14851.5 1
  109.100 44554.5 3
  111.200 128713.0 7
  113.000 79208.0 5
  137.100 24752.5 1
//