MassBank Record: MPR02198

Mass Spectrum

Chemical Structure

ACCESSION: MPR02198
RECORD_TITLE: Rosmarinic Acid; LC-ESI-ITFT; MS2; neg; NIB-0160
DATE: 2015.10.23 (Created 2015.10.23)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0160
COMMENT: NIB-0160(-)RosmarinicAcidMS2.jdx
COMMENT: SOYOU
CH$NAME: Rosmarinic Acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C18H16O8
CH$EXACT_MASS: 360.08452
CH$SMILES: Oc(c2)c(O)cc(c2)CC([H])(C(O)=O)OC(=O)C([H])=C([H])c(c1)cc(O)c(O)c1
CH$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$LINK: CAS 537-15-5
CH$LINK: KEGG C01850
CH$LINK: NIKKAJI J15.542J
AC$INSTRUMENT: LTQ Orbitrap XL, ThermoFisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS He
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 300 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME Thermo Fisher Scientific Hypersil GOLD C18 (2.1 x 100 mm x 1.9um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 0 to 50 % (30 min) to 100 % (35 min) to 100 % (38 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 359.08
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  133.030 107263.781 29
  161.021 377842.375 101
  161.022 1370420.500 367
  161.023 2773090.250 742
  161.0240 3735341.000 999
  161.0245 3543019.250 948
  161.025 2340802.500 626
  161.026 982362.563 263
  161.027 203110.203 54
  162.026 109031.047 29
  162.0270 171749.609 46
  162.0275 187432.906 50
  162.028 144103.938 39
  179.032 298577.000 80
  179.033 726466.063 194
  179.034 1121376.375 300
  179.035 1204821.500 322
  179.0360 912189.313 244
  179.0365 460476.031 123
  179.037 128573.883 34
  197.042 280326.031 75
  197.043 756489.063 202
  197.044 1255749.625 336
  197.045 1437271.125 384
  197.046 1161537.500 311
  197.047 635639.063 170
  197.048 200755.344 54
  223.021 182927.250 49
  223.022 355475.781 95
  223.024 462876.375 124
  223.025 424821.375 114
  223.026 270284.938 72
  223.027 107422.250 29
  360.071 121293.992 32
  360.073 401932.281 107
  360.076 755816.500 202
  360.079 958375.375 256
  360.081 857479.813 229
  360.084 529969.563 142
  360.086 201749.656 54
//