ACCESSION: MSBNK-RIKEN-PR305712
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$SPLASH: splash10-001i-0900000000-2245ea475217f4e95641
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  63.02674 33.0 33
  72.98653 20.0 20
  74.00066 30.0 30
  77.03669 31.0 31
  77.04266 26.0 26
  82.48656 20.0 20
  89.0005 24.0 24
  89.03522 21.0 21
  91.04897 22.0 22
  95.04946 43.0 43
  105.03158 23.0 23
  105.04334 20.0 20
  105.05055 20.0 20
  106.04005 21.0 21
  117.02716 22.0 22
  122.03291 22.0 22
  122.04083 28.0 28
  123.04243 219.0 219
  123.05341 24.0 24
  132.01772 138.0 138
  132.02313 109.0 109
  133.02823 1000.0 999
  134.00299 20.0 20
  134.03271 334.0 334
  135.03751 130.0 130
  135.04538 364.0 364
  136.04948 22.0 22
  143.01291 30.0 30
  150.03354 28.0 28
  151.03123 29.0 29
  151.0386 53.0 53
  161.01373 33.0 33
  161.02467 209.0 209
  221.05685 20.0 20
//