MassBank Record: MSBNK-Keio_Univ-KO000512
ACCESSION: MSBNK-Keio_Univ-KO000512
RECORD_TITLE: Caffeic 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 C107
CH$NAME: Caffeate
CH$NAME: 3,4-Dihydroxycinnamic acid
CH$NAME: Caffeic acid
CH$NAME: cis-Caffeic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H8O4
CH$EXACT_MASS: 180.04226
CH$SMILES: C1=CC(=C(C=C1/C=C\C(=O)O)O)O
CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-
CH$LINK: CAS
331-39-5
CH$LINK: CHEBI
17395
CH$LINK: KEGG
C01481
CH$LINK: NIKKAJI
J1.524E
CH$LINK: PUBCHEM
CID:1549111
CH$LINK: INCHIKEY
QAIPRVGONGVQAS-RQOWECAXSA-N
AC$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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 179
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0900000000-4013461a961ebed6fd99
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
45.900 158416.0 5
59.300 64356.5 2
73.200 59406.0 2
79.000 693070.0 22
81.100 44554.5 1
89.000 287129.0 9
91.300 366337.0 12
93.000 153465.5 5
97.000 2262378.5 72
105.900 237624.0 8
107.100 1410892.5 45
108.100 94059.5 3
109.000 103960.5 3
116.900 564357.0 18
132.000 79208.0 3
133.200 212871.5 7
134.100 6851492.0 217
135.100 31534685.0 999
136.200 49505.0 2
150.900 24752.5 1
161.300 64356.5 2
176.900 19802.0 1
178.900 123762.5 4
//