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MassBank Record: PR040221

Rosmarinic acid; LC-ESI-QTOF; MS2; CE:30 V; [2M+Na]+

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

ACCESSION: PR040221
RECORD_TITLE: Rosmarinic acid; LC-ESI-QTOF; MS2; CE:30 V; [2M+Na]+
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$LINK: PUBCHEM CID:5281792 SID:12672
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 743.2
MS$FOCUSED_ION: ION_TYPE [2M+Na]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-008i-0679000000-629ad81e5a4aa4a45cd9
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  163.0438 448.8 78
  185.0258 3466 605
  185.0968 763.5 133
  203.0367 598.5 104
  203.1109 128.2 22
  221.0478 3938 687
  221.1249 819.6 143
  383.0828 5720 999
  383.1822 881.9 154
  384.0809 214 37
//

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