MassBank Record: MPR01156
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Rosmarinic Acid; LC-ESI-ITFT; MS; pos; NIB-0200
Mass Spectrum
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Chemical Structure
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ACCESSION: MPR01156
RECORD_TITLE: Rosmarinic Acid; LC-ESI-ITFT; MS; pos; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS He
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 300 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE +4000 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$CHROMATOGRAPHY: RETENTION_TIME 16.706 (min.)
AC$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.
163.036 776346.000 46
163.0370 4160710.750 246
163.0375 10150725.000 600
163.038 15701515.000 928
163.039 16896684.000 999
163.040 12796611.000 757
163.0410 6434657.000 380
163.0415 1713373.375 101
164.0410 916006.000 54
164.0415 1427313.375 84
164.042 1542730.625 91
164.043 1172880.625 69
164.044 592873.813 35
171.1480 615005.938 36
171.1485 923108.500 55
171.149 964169.500 57
171.150 705529.375 42
181.047 1070507.750 63
181.048 1884878.500 111
181.049 2264646.500 134
181.050 1919646.000 113
181.051 1110427.625 66
343.077 467177.406 28
343.080 739452.563 44
343.082 806638.563 48
343.084 616222.250 36
361.083 748990.938 44
361.085 3694001.250 218
361.088 8379269.500 495
361.091 12219905.000 722
361.093 12451110.000 736
361.096 8892958.000 526
361.098 4141748.250 245
361.101 946418.688 56
362.088 485814.594 29
362.090 1288782.375 76
362.093 2100026.750 124
362.096 2361291.500 140
362.098 1870254.375 111
362.101 994502.938 59
523.113 811694.625 48
523.118 1517479.125 90
523.122 1915848.875 113
523.127 1705157.125 101
523.131 1043768.938 62
524.123 426099.344 25
524.127 482214.563 29
627.630 539133.313 32
627.636 632955.125 37
627.642 525416.438 31
627.963 530437.188 31
627.968 679660.438 40
627.974 614415.688 36
721.152 614814.375 36
721.159 2299443.250 136
721.167 4610322.000 273
721.174 6142383.500 363
721.181 5753382.500 340
721.189 3736452.250 221
721.196 1516021.375 90
722.163 863829.000 51
722.170 1750676.125 104
722.177 2344001.000 139
722.185 2201976.000 130
722.192 1433601.125 85
722.199 584761.938 35
723.183 486211.406 29
738.191 878722.500 52
738.199 1242978.875 73
738.206 1235317.375 73
738.214 860906.250 51
739.200 477875.938 28
739.207 534043.750 32
739.215 425303.375 25
940.934 581295.000 34
940.945 817989.188 48
940.955 811108.875 48
940.966 567870.938 34
941.435 582019.188 34
941.446 816110.063 48
941.457 807790.688 48
941.468 563902.375 33
941.948 544494.375 32
941.959 511652.438 30
1081.223 487643.688 29
1081.237 1247044.625 74
1081.250 1986884.375 117
1081.264 2194510.500 130
1081.277 1711001.125 101
1081.290 897820.500 53
1082.245 817620.000 48
1082.258 1130129.625 67
1082.271 1101199.250 65
1082.285 752469.750 44
1098.289 475789.250 28
1441.327 553560.250 33
1441.348 635882.875 38
1441.368 519093.844 31
1442.340 492955.938 29
1442.361 476544.313 28
//