ACCESSION: MSBNK-Antwerp_Univ-METOX_N108926_9C9C
RECORD_TITLE: Rosmarinic acid; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1613
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.190 min
AC$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$FOCUSED_ION: BASE_PEAK 255.2332
MS$FOCUSED_ION: PRECURSOR_M/Z 359.0772
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 64007
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$SPLASH: splash10-0089-1900000000-98551daa5552b5039699
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.9927 C2HO3- 1 72.9931 -5.87
  89.0396 C7H5- 1 89.0397 -1.31
  91.0599 H11O5- 1 91.0612 -13.72
  109.0294 C6H5O2- 1 109.0295 -1.34
  109.0523 C3H9O4- 1 109.0506 15.49
  109.07 H13O6- 1 109.0718 -16.4
  111.0432 C6H7O2- 1 111.0452 -17.94
  117.0325 C8H5O- 1 117.0346 -18.19
  121.0284 C7H5O2- 1 121.0295 -8.75
  123.0444 C7H7O2- 1 123.0452 -6.47
  132.0186 C8H4O2- 1 132.0217 -23.19
  133.0282 C8H5O2- 1 133.0295 -9.83
  133.069 C2H13O6- 2 133.0718 -20.85
  134.036 C8H6O2- 1 134.0373 -9.95
  135.0455 C8H7O2- 1 135.0452 2.58
  151.0373 C8H7O3- 1 151.0401 -18.02
  161.0237 C9H5O3- 1 161.0244 -4.16
  175.0972 C8H15O4- 1 175.0976 -2.01
  179.0515 C13H7O- 1 179.0502 7.09
  180.0239 C12H4O2- 2 180.0217 12.24
  180.0587 C13H8O- 1 180.0581 3.4
  181.0498 C9H9O4- 1 181.0506 -4.54
  181.1008 C14H13- 1 181.1023 -8.34
  196.0743 C10H12O4- 1 196.0741 0.82
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  72.9927 1427.3 555
  89.0396 63.1 24
  91.0599 12 4
  109.0294 386.9 150
  109.0523 58 22
  109.07 29.4 11
  111.0432 51.4 19
  117.0325 26.6 10
  121.0284 25.4 9
  123.0444 567.5 220
  132.0186 331.3 128
  133.0282 2568.1 999
  133.069 132.9 51
  134.036 300 116
  135.0455 1573.5 612
  151.0373 19 7
  161.0237 1326.7 516
  175.0972 30.5 11
  179.0515 114 44
  180.0239 28 10
  180.0587 78.1 30
  181.0498 189.2 73
  181.1008 29.8 11
  196.0743 503.3 195
//