MassBank Record: MPR02195

Mass Spectrum

Chemical Structure

ACCESSION: MPR02195
RECORD_TITLE: Rosmarinic Acid; LC-ESI-ITFT; MS2; pos; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 3515.957 5
  117.0335 3814.333 6
  135.0430 5364.472 8
  135.0435 6947.162 11
  135.044 5918.979 9
  145.026 4629.620 7
  145.0270 13981.285 21
  145.0275 23640.113 36
  145.028 26069.945 40
  145.0290 19117.389 29
  145.0295 8600.996 13
  163.024 3194.847 5
  163.027 3824.514 6
  163.028 4907.099 7
  163.031 4740.664 7
  163.033 6194.869 9
  163.034 3860.791 6
  163.0350 6502.619 10
  163.0355 7315.617 11
  163.036 107053.938 163
  163.037 335324.563 511
  163.0380 580891.313 886
  163.0385 654932.250 999
  163.039 492796.375 752
  163.040 231005.734 352
  163.041 51422.422 78
  163.042 4867.396 7
  163.043 3196.304 5
  163.046 5124.678 8
  163.047 5698.811 9
  163.049 3625.672 6
  163.052 3971.653 6
  181.047 5714.993 9
  181.048 10941.304 17
  181.049 13350.630 20
  181.050 10857.868 17
  181.051 5580.913 9
  315.086 3366.455 5
  325.199 3742.188 6
  325.201 4206.868 6
//