MassBank Record: MPR01160

Mass Spectrum

Chemical Structure

ACCESSION: MPR01160
RECORD_TITLE: Rosmarinic Acid; LC-ESI-ITFT; MS; neg; NIB-0160
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-0160
COMMENT: NIB-0160(-)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$CHROMATOGRAPHY: RETENTION_TIME 16.437 (min.)
AC$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.
  119.034 1951674.750 17
  119.0350 2221566.000 19
  119.0355 1780152.500 15
  357.057 2161972.000 18
  357.059 3387458.500 29
  357.062 3697549.500 31
  357.064 2841388.000 24
  359.063 1743763.500 15
  359.066 3307060.250 28
  359.069 21714356.000 185
  359.071 59777260.000 509
  359.074 100901176.000 859
  359.076 117400512.000 999
  359.079 96432888.000 821
  359.081 53548344.000 456
  359.084 16768473.000 143
  359.089 1886323.500 16
  360.071 2503735.000 21
  360.073 8934251.000 76
  360.076 17697190.000 151
  360.078 23480176.000 200
  360.081 21967628.000 187
  360.084 14250537.000 121
  360.086 5733638.500 49
  361.077 1994003.375 17
  361.079 2953392.750 25
  361.082 3086587.000 26
  361.085 2282758.500 19
  395.050 2754852.500 23
  395.053 3231137.500 27
  395.056 2667935.250 23
  445.072 2360922.750 20
  445.076 3102835.250 26
  445.079 2874484.000 24
  445.083 1839649.250 16
  715.122 3184638.250 27
  715.129 4008894.750 34
  715.136 3556681.000 30
  715.144 2165743.750 18
  717.128 4378891.500 37
  717.135 9421071.000 80
  717.142 13320553.000 113
  717.149 13229283.000 113
  717.157 9184754.000 78
  717.164 4088539.500 35
  718.137 3266692.500 28
  718.144 4936112.500 42
  718.152 5182874.000 44
  718.159 3802459.000 32
  718.166 1813801.125 15
  719.134 3692879.500 31
  719.142 17569638.000 150
  719.149 40448280.000 344
  719.156 60126680.000 512
  719.163 62526924.000 532
  719.171 45668924.000 389
  719.178 21841624.000 186
  719.185 5183975.000 44
  720.141 3322108.000 28
  720.148 10595908.000 90
  720.155 19568654.000 167
  720.163 24494888.000 208
  720.170 21629620.000 184
  720.177 13126532.000 112
  720.185 4799005.500 41
  721.149 2477680.500 21
  721.157 4994386.000 42
  721.164 6688906.500 57
  721.171 6295080.000 54
  721.179 4104695.500 35
  805.139 1930590.500 16
  805.148 4302517.000 37
  805.156 6238264.000 53
  805.165 6336101.500 54
  805.173 4509149.000 38
  805.182 2081837.500 18
  806.150 1727516.875 15
  806.158 2662165.500 23
  806.167 2853324.000 24
  806.176 2152402.750 18
  1077.213 1855143.625 16
  1077.227 2398065.250 20
  1077.240 2189884.500 19
  1079.206 2843961.250 24
  1079.220 7840191.000 67
  1079.233 13194334.000 112
  1079.246 15283549.000 130
  1079.260 12488846.000 106
  1079.273 6900691.000 59
  1079.287 2161224.000 18
  1080.212 1922030.875 16
  1080.225 4883890.000 42
  1080.238 7778437.000 66
  1080.252 8588294.000 73
  1080.265 6674583.000 57
  1080.279 3457893.000 29
  1081.232 2012351.500 17
  1081.245 2888905.250 25
  1081.259 2903802.000 25
  1081.272 2042936.500 17
//