MassBank Record: KO001792



 (-)-Shikimic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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