MassBank Record: KO001789



 (-)-Shikimic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001789
RECORD_TITLE: (-)-Shikimic acid; LC-ESI-QQ; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 173 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-01b9-1900000000-6cba5b9b7c4891522045 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 35.300 396040.0 6 44.800 94059.5 1 46.100 24752.5 1 49.900 29703.0 1 59.200 19995069.5 285 60.500 54455.5 1 63.000 34653.5 1 67.800 24752.5 1 68.900 49505.0 1 71.400 64356.5 1 72.900 490099.5 7 75.200 44554.5 1 77.000 2103962.5 30 79.100 94059.5 1 81.200 54455.5 1 83.100 202970.5 3 85.300 410891.5 6 87.400 94059.5 1 91.100 1509902.5 21 93.300 4178222.0 59 95.000 69307.0 1 97.100 262376.5 4 99.200 806931.5 11 101.000 222772.5 3 105.100 1643566.0 23 108.900 59406.0 1 111.200 4717826.5 67 113.000 2613864.0 37 114.400 69307.0 1 115.400 94059.5 1 119.000 70163436.5 999 120.500 9901.0 1 122.800 321782.5 5 125.000 193069.5 3 126.700 613862.0 9 129.100 1524754.0 22 135.400 34653.5 1 137.100 17346552.0 247 140.400 212871.5 3 141.000 17069324.0 243 143.000 1138615.0 16 148.700 94059.5 1 155.300 4207925.0 60 172.900 14128727.0 201 173.300 38712910.0 551 194.900 24752.5 1 //