ACCESSION: MSBNK-RIKEN-PR040216
RECORD_TITLE: Rosmarinic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [2M-H]-
DATE: 2016.01.19 (Created 2010.02.10, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Rosmarinic acid
CH$NAME: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₈H₁₆O₈
CH$EXACT_MASS: 360.08452
CH$SMILES: OC(=O)C(OC(=O)C=Cc(c2)cc(O)c(O)c2)Cc(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
CH$LINK: CAS 20283-92-5
CH$LINK: KEGG C01850
CH$LINK: KNAPSACK C00002770
CH$LINK: PUBCHEM CID:5281792
CH$LINK: INCHIKEY DOUMFZQKYFQNTF-WUTVXBCWSA-N
CH$LINK: COMPTOX DTXSID20896987

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 719.2
MS$FOCUSED_ION: ION_TYPE [2M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0bt9-0907000100-ececf6d2ede2e8193b9b
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  72.9930 212.2 31
  133.0284 182.7 27
  135.0443 390.9 57
  161.0239 5399 800
  162.0265 154 22
  179.0345 888.7 131
  197.0448 1916 284
  359.0765 6736 999
  360.0802 290.8 43
  719.1612 1584 234
//