MassBank Record: MSBNK-Osaka_MCHRI-MCH00014
ACCESSION: MSBNK-Osaka_MCHRI-MCH00014
RECORD_TITLE: Sinapic acid; MALDI-TOF; MS; Neg
DATE: 2016.01.19 (Created 2010.10.06, modified 2011.05.11)
AUTHORS: Wada Y, Osaka Medical Center for Maternal and Child Health
LICENSE: CC BY-SA
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] MCH00014.jpg
CH$NAME: Sinapic acid
CH$NAME: 3,5-dimethoxy-4-hydroxycinnamic acid
CH$NAME: 3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C11H12O5
CH$EXACT_MASS: 224.06847
CH$SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O
CH$IUPAC: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
CH$LINK: CAS
530-59-6
CH$LINK: CHEBI
15714
CH$LINK: CHEMSPIDER
553361
CH$LINK: COMPTOX
DTXSID40862129
CH$LINK: INCHIKEY
PCMORTLOPMLEFB-ONEGZZNKSA-N
CH$LINK: KAPPAVIEW
KPC00975
CH$LINK: KEGG
C00482
CH$LINK: KNAPSACK
C00002776
CH$LINK: NIKKAJI
J11.713G
CH$LINK: PUBCHEM
CID:637775
AC$INSTRUMENT: Voyager DE-PRO, Applied Biosystems
AC$INSTRUMENT_TYPE: MALDI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: LASER UV 337 nm nitrogen lazer, 20 Hz, 10 nsec
AC$MASS_SPECTROMETRY: SAMPLE_DRIPPING 10 mg/mL
AC$CHROMATOGRAPHY: SOLVENT 50% acetonitrile
PK$SPLASH: splash10-006t-0190800000-c2484af3c4f1668aaf6b
PK$ANNOTATION: m/z ion
209.05 [M-CH3]-
223.06 [M-H]-
447.13 [2M-H]-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
112.977759 5686 182
205.053323 927 30
208.041128 756 24
209.047199 3846 123
222.05385 917 29
223.0601 31255 999
224.063833 4751 152
225.068019 904 29
270.953869 897 29
272.961627 1003 32
417.124108 1266 40
447.12857 31196 997
448.133088 8353 267
449.137152 3322 106
671.1778 1163 37
673.200866 889 28
//
system version 2.2.8-SNAPSHOT