ACCESSION: MSBNK-RIKEN-PR308806
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: Annotation level-1

CH$NAME: Rosmarinic acid
CH$COMPOUND_CLASS: Coumaric acid and derivatives
CH$FORMULA: C₁₈H₁₆O₈
CH$EXACT_MASS: 360.318
CH$SMILES: OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)C=CC1=CC=C(O)C(O)=C1
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.63
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 359.07724

PK$SPLASH: splash10-03di-0900000000-2b19dab86f8d7fc04f10
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  72.98878 27.0 5
  77.03806 28.0 5
  105.02599 26.0 5
  105.03082 46.0 8
  108.02277 20.0 4
  109.02516 18.0 3
  115.25636 33.0 6
  123.04233 227.0 42
  124.04449 21.0 4
  132.01497 25.0 5
  133.02838 800.0 146
  133.88724 35.0 6
  134.03139 22.0 4
  134.03815 27.0 5
  135.02977 32.0 6
  135.04446 496.0 91
  135.05586 42.0 8
  136.04205 19.0 3
  136.04994 27.0 5
  145.02298 24.0 4
  149.02577 27.0 5
  151.04095 71.0 13
  153.05222 18.0 3
  159.05124 30.0 5
  161.02284 5463.0 999
  162.02579 462.0 84
  162.40927 19.0 3
  163.02589 71.0 13
  163.03839 23.0 4
  163.26282 20.0 4
  177.0235 20.0 4
  178.02466 50.0 9
  179.03305 652.0 119
  180.03793 108.0 20
  180.04665 22.0 4
  181.03885 21.0 4
  182.03357 20.0 4
  195.03226 26.0 5
  197.04384 1623.0 297
  198.03668 18.0 3
  198.05106 112.0 20
  198.06973 18.0 3
  200.01326 21.0 4
  223.02094 73.0 13
  223.36389 29.0 5
  245.19572 21.0 4
  357.08435 34.0 6
  359.07562 845.0 155
//