MassBank Record: MSBNK-Keio_Univ-KO001789
ACCESSION: MSBNK-Keio_Univ-KO001789
RECORD_TITLE: (-)-Shikimic acid; LC-ESI-QQ; MS2; CE:10 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$LINK: PUBCHEM
SID:3776
CH$LINK: INCHIKEY
JXOHGGNKMLTUBP-HSUXUTPPSA-N
CH$LINK: COMPTOX
DTXSID4032039
AC$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
//