ACCESSION: MSBNK-RIKEN-PR305746
RECORD_TITLE: Rosmarinic 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: registered in RIKEN PlaSMA

CH$NAME: Rosmarinic acid
CH$COMPOUND_CLASS: Coumaric acids and derivatives
CH$FORMULA: C₁₈H₁₆O₈
CH$EXACT_MASS: 360.318
CH$SMILES: OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
CH$LINK: INCHIKEY DOUMFZQKYFQNTF-UHFFFAOYSA-N

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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.6334
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 359.07724104783

PK$SPLASH: splash10-03di-0900000000-59343f16ee9b4fd3054a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  72.98798 14.0 14
  72.99307 10.0 10
  108.02201 7.0 7
  123.04321 37.0 37
  131.01317 5.0 5
  133.02646 115.0 115
  134.03535 20.0 20
  135.04298 139.0 139
  136.04576 14.0 14
  136.05141 5.0 5
  145.16098 5.0 5
  148.05252 5.0 5
  151.03661 14.0 14
  153.05559 8.0 8
  161.02226 1000.0 999
  161.8857 6.0 6
  162.01831 14.0 14
  162.02812 83.0 83
  163.02817 11.0 11
  164.03525 6.0 6
  179.03423 148.0 148
  180.03284 14.0 14
  197.04297 312.0 312
  198.04723 17.0 17
  204.2406 9.0 9
  223.01891 15.0 15
  316.08749 6.0 6
  359.07422 170.0 170
  359.09735 6.0 6
//