ACCESSION: MSBNK-Antwerp_Univ-METOX_N108926_B8BB
RECORD_TITLE: Rosmarinic acid; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1587
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.193 min
AC$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$FOCUSED_ION: BASE_PEAK 255.2334
MS$FOCUSED_ION: PRECURSOR_M/Z 359.0772
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 64578
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$SPLASH: splash10-03di-0900000000-853e5f9778bf415005cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.9933 C2HO3- 1 72.9931 2.3
  123.0457 C7H7O2- 1 123.0452 4.68
  133.0277 C8H5O2- 1 133.0295 -13.83
  133.0661 C9H9O- 1 133.0659 1.95
  134.0385 C8H6O2- 1 134.0373 8.87
  135.0453 C8H7O2- 1 135.0452 1.25
  151.0378 C8H7O3- 1 151.0401 -15.31
  161.0246 C9H5O3- 1 161.0244 0.97
  162.0329 C9H6O3- 1 162.0322 4.09
  179.0338 C9H7O4- 1 179.035 -6.35
  179.0833 C14H11- 1 179.0866 -18.59
  180.0385 C9H8O4- 1 180.0428 -23.7
  196.0732 C10H12O4- 1 196.0741 -4.49
  197.0449 C9H9O5- 1 197.0455 -3.51
  198.0487 C16H6- 2 198.0475 6.12
  204.9887 C13HO3- 1 204.9931 -21.65
  268.9786 C13HO7- 1 268.9728 21.82
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  72.9933 829.9 150
  123.0457 229.5 41
  133.0277 321.4 58
  133.0661 18.2 3
  134.0385 64.3 11
  135.0453 654.1 118
  151.0378 74.6 13
  161.0246 5518.3 999
  162.0329 59.4 10
  179.0338 1211 219
  179.0833 65.1 11
  180.0385 112.4 20
  196.0732 127.1 23
  197.0449 1036.6 187
  198.0487 123.1 22
  204.9887 32.5 5
  268.9786 16 2
//