ACCESSION: MSBNK-RIKEN-PR040217
RECORD_TITLE: Rosmarinic acid; LC-ESI-QTOF; MS2; CE:30 V; [M-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 359.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-03e9-0900000000-14bb8ce94558a85b706c
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  73.0355 3439 209
  73.8643 333.2 20
  123.0739 3954 240
  123.9669 660.7 40
  132.1002 660.5 40
  133.0601 8165 497
  134.0020 1987 121
  135.0709 9064 552
  135.9620 1506 91
  136.8508 512.9 31
  151.0892 348.1 21
  160.0490 705.6 42
  161.0540 16400 999
  161.9495 2923 178
  162.8231 717 43
  179.0649 4267 259
  179.9677 762.1 46
  197.0730 832.8 50
//