MassBank Record: MPR02200

Mass Spectrum

Chemical Structure

ACCESSION: MPR02200
RECORD_TITLE: Rosmarinic Acid; LC-ESI-ITFT; MS2; neg; NIB-0211
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-0211
COMMENT: NIB-0211(-)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.
  133.029 151598.859 27
  161.021 399024.031 71
  161.022 1794401.625 321
  161.023 3922969.000 703
  161.0240 5577246.000 999
  161.0245 5562891.000 996
  161.025 3892179.500 697
  161.026 1784688.125 320
  161.027 452081.438 81
  162.0260 141487.844 25
  162.0265 235666.234 42
  162.027 269178.156 48
  162.028 216677.750 39
  179.032 371569.500 67
  179.033 1000993.125 179
  179.0340 1637350.750 293
  179.0345 1847034.500 331
  179.035 1471110.625 264
  179.036 794141.188 142
  179.037 254126.391 46
  197.042 344476.594 62
  197.043 1031227.000 185
  197.044 1805104.500 323
  197.045 2157147.500 386
  197.046 1821653.250 326
  197.047 1054758.500 189
  197.048 372532.188 67
  223.021 257025.578 46
  223.022 528655.688 95
  223.023 717248.813 128
  223.025 684819.688 123
  223.026 456552.594 82
  223.027 196012.344 35
  360.071 153996.047 28
  360.073 554072.563 99
  360.076 1078222.250 193
  360.078 1403559.000 251
  360.081 1288341.625 231
  360.083 820874.375 147
  360.086 329585.531 59
//