ACCESSION: MSBNK-Antwerp_Univ-METOX_N108926_9CB7
RECORD_TITLE: Rosmarinic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1089

CH$NAME: Rosmarinic acid
CH$NAME: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₁₆O₈
CH$EXACT_MASS: 360.0845
CH$SMILES: OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=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 537-15-5
CH$LINK: CHEBI 50371
CH$LINK: KEGG C01850
CH$LINK: PUBCHEM CID:5281792
CH$LINK: INCHIKEY DOUMFZQKYFQNTF-WUTVXBCWSA-N
CH$LINK: CHEMSPIDER 4445104

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1695
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.189 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 255.2331
MS$FOCUSED_ION: PRECURSOR_M/Z 359.0772
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 75972
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-03di-0900000000-da8105cf3c8f97cc7e62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.9926 C2HO3- 1 72.9931 -7.12
  77.0394 C6H5- 1 77.0397 -3.4
  105.0338 C7H5O- 1 105.0346 -7.92
  133.0272 C8H5O2- 1 133.0295 -17.11
  135.0437 C8H7O2- 1 135.0452 -10.76
  135.0809 C9H11O- 1 135.0815 -4.7
  161.0239 C9H5O3- 1 161.0244 -3.5
  179.0358 C9H7O4- 1 179.035 4.4
  197.045 C9H9O5- 1 197.0455 -2.94
  215.023 C8H7O7- 1 215.0197 15.01
  247.1002 C14H15O4- 1 247.0976 10.74
  265.0137 C15H5O5- 1 265.0142 -2.03
  299.0203 C15H7O7- 1 299.0197 1.94
  359.0789 C18H15O8- 1 359.0772 4.55
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  72.9926 639.3 115
  77.0394 96.9 17
  105.0338 133.6 24
  133.0272 161.6 29
  135.0437 203.2 36
  135.0809 15.2 2
  161.0239 5526.4 999
  179.0358 799.8 144
  197.045 1786 322
  215.023 35 6
  247.1002 40.3 7
  265.0137 59.3 10
  299.0203 97.1 17
  359.0789 252.4 45
//