MassBank Record: MPR02199

Mass Spectrum

Chemical Structure

ACCESSION: MPR02199
RECORD_TITLE: Rosmarinic Acid; LC-ESI-ITFT; MS2; neg; NIB-0200
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-0200
COMMENT: NIB-0200(-)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.
  133.028 227904.141 36
  133.0290 322852.531 51
  133.0295 322130.156 51
  133.030 224830.156 36
  135.045 181452.188 29
  161.021 605186.563 96
  161.022 2236914.000 356
  161.023 4584364.000 731
  161.0240 6269349.000 999
  161.0245 6044738.500 963
  161.025 4061555.750 647
  161.026 1718752.500 274
  161.027 281770.625 45
  162.026 202851.281 32
  162.027 223301.750 36
  179.032 390748.531 62
  179.033 969206.688 154
  179.034 1529161.750 244
  179.0350 1680588.250 268
  179.0355 1302648.375 208
  179.036 672111.250 107
  179.037 180793.406 29
  197.042 326073.344 52
  197.043 916945.875 146
  197.044 1576121.125 251
  197.045 1865028.875 297
  197.046 1560139.500 249
  197.047 887008.813 141
  197.048 287771.594 46
  223.021 217016.531 35
  223.022 445949.063 71
  223.023 609157.125 97
  223.025 585957.375 93
  223.026 392382.594 63
  360.073 390881.500 62
  360.076 761889.250 121
  360.078 998943.813 159
  360.081 924262.125 147
  360.084 592445.563 94
  360.086 234445.281 37
//