MassBank Record: MPR02194

Mass Spectrum

Chemical Structure

ACCESSION: MPR02194
RECORD_TITLE: Rosmarinic Acid; LC-ESI-ITFT; MS2; pos; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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.
  117.033 1948.754 5
  135.0430 2430.711 6
  135.0435 3111.160 8
  135.044 2641.039 7
  145.026 3322.182 9
  145.0270 8829.728 23
  145.0275 14060.237 36
  145.028 14815.669 38
  145.0290 10334.292 26
  145.0295 4263.378 11
  163.027 2183.873 6
  163.028 2135.302 5
  163.030 2327.727 6
  163.032 3091.663 8
  163.033 2271.720 6
  163.035 13360.321 34
  163.036 83581.398 214
  163.037 225757.844 578
  163.038 364822.938 935
  163.0390 389876.344 999
  163.0395 276357.156 708
  163.040 116899.734 300
  163.041 17310.615 44
  163.042 6745.191 17
  163.043 2523.617 6
  163.044 2292.510 6
  163.046 2009.418 5
  163.047 2767.354 7
  163.049 2418.662 6
  163.052 2413.321 6
  163.060 1919.431 5
  181.047 3234.401 8
  181.048 5830.103 15
  181.049 6880.170 18
  181.050 5428.305 14
  181.051 2659.232 7
  325.197 2941.932 8
  325.199 4909.705 13
  325.202 5363.641 14
  325.204 3911.572 10
//