MassBank Record: MPR01154
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Rosmarinic Acid; LC-ESI-ITFT; MS; pos; NIB-0133
Mass Spectrum
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Chemical Structure
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ACCESSION: MPR01154
RECORD_TITLE: Rosmarinic Acid; LC-ESI-ITFT; MS; pos; NIB-0133
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-0133
COMMENT: NIB-0133(+)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$CHROMATOGRAPHY: RETENTION_TIME 16.751 (min.)
AC$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 614487.938 36
163.037 3393387.750 198
163.0380 8989656.000 524
163.0385 14927170.000 869
163.039 17154668.000 999
163.040 13919551.000 811
163.041 7620152.500 444
163.042 2337727.250 136
164.041 835826.063 49
164.0420 1413390.625 82
164.0425 1646260.750 96
164.043 1351815.500 79
164.044 749206.000 44
171.148 539109.063 31
171.1490 878326.625 51
171.1495 990011.563 58
171.150 786490.813 46
171.151 419473.406 24
181.048 971042.375 57
181.0490 1846940.500 108
181.0495 2371689.500 138
181.050 2145832.750 125
181.051 1337387.000 78
181.052 507141.969 30
343.077 421009.656 25
343.079 719477.563 42
343.082 834888.125 49
343.084 679116.750 40
361.083 595762.563 35
361.085 3146707.750 183
361.088 7582938.500 442
361.090 11629917.000 677
361.093 12424330.000 724
361.096 9335439.000 544
361.098 4637416.000 270
361.101 1192469.875 69
362.088 456473.094 27
362.090 1299241.500 76
362.093 2221073.000 129
362.095 2602597.000 152
362.098 2149301.000 125
362.101 1201601.750 70
369.188 423993.344 25
369.191 504540.750 29
369.194 425309.344 25
523.112 760328.813 44
523.117 1484673.875 86
523.121 1943479.375 113
523.126 1791078.750 104
523.130 1140404.000 66
523.135 446564.563 26
524.121 482266.688 28
524.126 564029.063 33
524.130 468132.719 27
627.634 424481.281 25
721.149 532269.688 31
721.157 2096066.000 122
721.164 4368148.000 254
721.171 6014085.000 350
721.179 5817234.000 339
721.186 3918669.250 228
721.193 1674964.500 98
722.160 755860.688 44
722.167 1606789.000 94
722.174 2231245.500 130
722.182 2166943.250 126
722.189 1461033.625 85
722.196 622138.250 36
723.180 470026.313 27
723.187 410612.844 24
738.188 796441.313 46
738.196 1158391.125 67
738.203 1181056.250 69
738.211 845333.438 49
739.197 416038.125 24
739.204 481347.406 28
940.939 567159.000 33
940.950 588163.000 34
940.961 429645.375 25
941.441 550313.000 32
941.452 551739.250 32
1081.216 427645.375 25
1081.229 1135449.625 66
1081.242 1866722.750 109
1081.256 2122026.500 124
1081.269 1704398.500 99
1081.283 926857.313 54
1082.237 830104.438 48
1082.250 1181029.000 69
1082.264 1184028.000 69
1082.277 836628.688 49
1083.260 434510.094 25
1098.267 415863.281 24
1098.281 494007.781 29
1098.294 417738.156 24
1441.312 568810.063 33
1441.332 661432.625 39
1441.353 550221.750 32
1442.325 497153.375 29
1442.346 491119.813 29
//