MassBank Record: KO001793



 (-)-Shikimic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001793
RECORD_TITLE: (-)-Shikimic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., 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
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 //