MassBank Record: MPR02191

Mass Spectrum

Chemical Structure

ACCESSION: MPR02191
RECORD_TITLE: Rosmarinic Acid; LC-ESI-ITFT; MS2; pos; NIB-0027
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-0027
COMMENT: NIB-0027(+)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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 361.09
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  117.0330 3713.601 7
  117.0335 3794.861 7
  135.0430 4061.934 8
  135.0435 5127.694 10
  135.044 4267.505 8
  145.026 3912.492 7
  145.0270 11800.808 22
  145.0275 19425.869 37
  145.028 20781.361 39
  145.0290 14744.249 28
  145.0295 6398.803 12
  163.028 4059.470 8
  163.031 3109.171 6
  163.032 3373.116 6
  163.033 5649.405 11
  163.034 3319.480 6
  163.0350 5951.701 11
  163.0355 7621.454 14
  163.036 97761.281 185
  163.037 290391.031 548
  163.038 484871.188 915
  163.0390 529171.250 999
  163.0395 384935.500 727
  163.040 173058.484 327
  163.041 35992.070 68
  163.042 4091.989 8
  163.045 3155.948 6
  163.046 4205.707 8
  163.047 4210.626 8
  163.050 3693.788 7
  181.047 4068.551 8
  181.048 7927.325 15
  181.049 9716.094 18
  181.050 7895.126 15
  181.051 4025.632 8
  315.086 3311.498 6
  325.197 4593.094 9
  325.199 7799.930 15
  325.201 8602.365 16
  325.204 6306.104 12
//