MassBank Record: KO001791



 (-)-Shikimic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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