MassBank Record: KO001790



 (-)-Shikimic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM SID:3776
AC$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 //