MassBank Record: PT204520

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(2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid, Rosemary acid, rosmarinic acid, Rosmarinate, (R)-O-(3,4-Dihydroxycinnamoyl)-3-(3,4- dihydroxyphenyl)lactic acid, 7-Hydroxy-PIPAT; LC-ESI-QTOF; MS2

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

ACCESSION: PT204520
RECORD_TITLE: (2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid, Rosemary acid, rosmarinic acid, Rosmarinate, (R)-O-(3,4-Dihydroxycinnamoyl)-3-(3,4- dihydroxyphenyl)lactic acid, 7-Hydroxy-PIPAT; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
COMMENT: Build 1 2009/06/24

CH$NAME: Rosmarinic acid
CH$NAME: Rosemary acid
CH$NAME: Rosmarinate
CH$NAME: (R)-O-(3,4-Dihydroxycinnamoyl)-3-(3,4- dihydroxyphenyl)lactic acid
CH$NAME: 7-Hydroxy-PIPAT
CH$NAME: (2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid ester CLASS3 Rosmarinic acid
CH$FORMULA: C18H16O8
CH$EXACT_MASS: 360.317999999999983629095368087291717529296875
CH$SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
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: CAS 537-15-5
CH$LINK: INCHIKEY DOUMFZQKYFQNTF-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 359.07671

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 2850.0 999
  179.0356 500.0 175
  197.0456 768.7 269
  359.0767 528.7 185
//