MassBank Record: MPR01161

Mass Spectrum

Chemical Structure

ACCESSION: MPR01161
RECORD_TITLE: Rosmarinic Acid; LC-ESI-ITFT; MS; neg; NIB-0200
DATE: 2015.10.30 (Created 2013.05.15)
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(-)RosmarinicAcid.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 MS
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE -3000 V
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$CHROMATOGRAPHY: RETENTION_TIME 16.422 (min.)
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  119.035 2006187.750 13
  357.057 2273466.750 15
  357.059 3556716.000 24
  357.062 3867000.250 26
  357.064 2959158.500 20
  359.063 2552083.000 17
  359.066 4603187.500 30
  359.069 27854146.000 184
  359.071 77005856.000 509
  359.074 130020432.000 860
  359.076 151100960.000 999
  359.079 123928304.000 819
  359.081 68844216.000 455
  359.084 22090754.000 146
  359.087 3695473.000 24
  359.089 2289272.500 15
  360.071 3229060.750 21
  360.073 11537300.000 76
  360.076 22856320.000 151
  360.078 30303966.000 200
  360.081 28332476.000 187
  360.084 18386938.000 122
  360.086 7468750.000 49
  361.077 2528927.250 17
  361.080 3805218.750 25
  361.082 4028118.000 27
  361.085 3032798.250 20
  395.050 2122455.000 14
  395.053 2517397.750 17
  395.056 2098680.250 14
  715.115 2139707.500 14
  715.122 3956964.000 26
  715.129 4961008.500 33
  715.137 4386185.500 29
  715.144 2661385.750 18
  716.135 2082064.875 14
  717.128 6025445.500 40
  717.135 13001481.000 86
  717.142 18373110.000 121
  717.149 18223660.000 120
  717.157 12637145.000 84
  717.164 5636195.500 37
  718.130 1960518.000 13
  718.137 4663062.500 31
  718.144 7041189.000 47
  718.152 7385086.500 49
  718.159 5422492.000 36
  718.166 2615091.500 17
  719.134 5508204.000 36
  719.142 26125546.000 173
  719.149 60000700.000 397
  719.156 88874368.000 588
  719.164 92047400.000 609
  719.171 66923060.000 442
  719.178 31878918.000 211
  719.185 7768666.000 51
  720.141 4936493.000 33
  720.148 15728390.000 104
  720.155 28948370.000 191
  720.163 36086512.000 239
  720.170 31724260.000 210
  720.177 19171640.000 127
  720.185 7029656.500 46
  721.149 3450119.250 23
  721.157 6916283.000 46
  721.164 9195927.000 61
  721.171 8591813.000 57
  721.179 5564929.000 37
  721.186 2255112.250 15
  805.148 2266723.500 15
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  805.165 3345800.500 22
  805.174 2395834.750 16
  1077.213 2900071.500 19
  1077.227 3774339.250 25
  1077.240 3454280.000 23
  1077.253 2185172.250 14
  1078.229 2418259.250 16
  1078.243 2294913.500 15
  1079.206 6339922.500 42
  1079.220 17496286.000 116
  1079.233 29413522.000 194
  1079.247 34035488.000 225
  1079.260 27800618.000 184
  1079.273 15389727.000 102
  1079.287 4909801.500 32
  1080.212 4538153.500 30
  1080.225 11369985.000 75
  1080.239 17925234.000 119
  1080.252 19630114.000 130
  1080.265 15148032.000 100
  1080.279 7812587.500 52
  1080.292 2215440.000 15
  1081.218 2234194.500 15
  1081.232 4817502.000 32
  1081.245 6806345.500 45
  1081.259 6750134.500 45
  1081.272 4680534.000 31
  1081.286 2092743.000 14
  1440.327 1988711.375 13
//