MassBank Record: MCH00014



 Sinapic acid; MALDI-TOF; MS; Neg 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MCH00014
RECORD_TITLE: Sinapic acid; MALDI-TOF; MS; Neg
DATE: 2016.01.19 (2010.10.06, 2011.05.11)
AUTHORS: Wada YOsaka Medical Center for Maternal and Child Health, 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$ANNOTATION: m/z ion 447.13 [2M-H]- 223.06 [M-H]- 209.05 [M-CH3]- PK$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 //

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