MassBank Record: MSBNK-Keio_Univ-KO000514
ACCESSION: MSBNK-Keio_Univ-KO000514
RECORD_TITLE: Caffeic acid; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 179
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001r-8900000000-81ea3878c2912bdddf71
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
40.700 19802.0 15
46.000 54455.5 40
51.400 24752.5 18
64.900 79208.0 58
79.200 178218.0 131
80.200 450495.5 332
80.900 29703.0 22
89.200 881189.0 649
90.800 163366.5 120
93.100 54455.5 40
96.900 707921.5 521
103.900 39604.0 29
106.300 168317.0 124
107.100 153465.5 113
108.000 133663.5 98
109.000 148515.0 109
115.100 24752.5 18
117.100 108911.0 80
132.100 64356.5 47
132.300 29703.0 22
133.900 1356437.0 999
135.200 618812.5 456
//
system version 2.2.6-SNAPSHOT