ACCESSION: MSBNK-Keio_Univ-KO001791
RECORD_TITLE: (-)-Shikimic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0a4i-9000000000-ed28bc20ae43473043c9
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  35.100 292079.5 6
  36.800 34653.5 1
  40.800 74257.5 2
  43.100 490099.5 10
  45.400 569307.5 12
  53.100 74257.5 2
  55.000 539604.5 12
  57.500 178218.0 4
  58.400 381188.5 8
  59.200 46866383.5 999
  65.000 207921.0 4
  66.700 39604.0 1
  69.100 524753.0 11
  71.000 826733.5 18
  73.100 1772279.0 38
  75.200 173267.5 4
  76.700 29703.0 1
  78.800 128713.0 3
  79.300 212871.5 5
  81.100 732674.0 16
  82.200 49505.0 1
  83.300 1321783.5 28
  85.000 232673.5 5
  87.400 39604.0 1
  93.200 11673279.0 249
  95.000 44554.5 1
  96.000 39604.0 1
  96.900 163366.5 3
  98.100 24752.5 1
  99.100 356436.0 8
  101.300 89109.0 2
  109.000 84158.5 2
  111.400 856436.5 18
  113.200 321782.5 7
  119.200 59406.0 1
  127.500 14851.5 1
  128.900 79208.0 2
  137.100 910892.0 19
//