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MassBank Record: MSBNK-RIKEN-PR100686

Rosmarinic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

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

ACCESSION: MSBNK-RIKEN-PR100686
RECORD_TITLE: Rosmarinic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.02.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Rosmarinic acid
CH$NAME: 7-Hydroxy-PIPAT
CH$NAME: Rosmarinate
CH$NAME: Rosemary acid
CH$NAME: (R)-O-(3,4-Dihydroxycinnamoyl)-3-(3,4- dihydroxyphenyl)lactic acid
CH$COMPOUND_CLASS: Caffeic acid
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: CHEMSPIDER 555067
CH$LINK: KEGG C01850
CH$LINK: KNAPSACK C00002770
CH$LINK: PUBCHEM CID:639655
CH$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$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD 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$FOCUSED_ION: PRECURSOR_M/Z 359.07671
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0900000000-0dac983721970230a210
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  72.9944 443.1 155
  123.0454 359.5 126
  132.0219 149.8 53
  133.0297 873.4 306
  135.0452 720.8 253
  161.0243 2850 999
  179.0356 500 175
  197.0456 768.7 269
  359.0767 528.7 185
//

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