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MassBank Record: MSBNK-RIKEN-PR309001

Sinapic acid; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR309001
RECORD_TITLE: Sinapic acid; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-2

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: Sinapinic acid and derivatives
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$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.21
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0612

PK$SPLASH: splash10-08mi-0950000000-0c734290f3c115a63454
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  75.02828 38.0 32
  93.00417 48.0 40
  93.02998 38.0 32
  93.03485 153.0 129
  94.04113 48.0 40
  110.10468 28.0 24
  121.02678 258.0 218
  121.03611 114.0 96
  135.04518 96.0 81
  136.04543 30.0 25
  136.05193 20.0 17
  147.04825 23.0 19
  148.02103 23.0 19
  149.02441 473.0 399
  150.02495 26.0 22
  150.03572 27.0 23
  163.03757 309.0 260
  164.04054 257.0 217
  164.04895 878.0 740
  165.0168 111.0 94
  165.02454 33.0 28
  165.05269 126.0 106
  179.06082 15.0 13
  179.07254 142.0 120
  180.06253 21.0 18
  180.07204 24.0 20
  193.00882 121.0 102
  193.0155 390.0 329
  193.03078 30.0 25
  194.01158 25.0 21
  194.02556 24.0 20
  208.03699 1185.0 999
  209.0407 128.0 108
  210.0359 24.0 20
  223.05621 350.0 295
  223.0663 404.0 341
//

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