MassBank Record: MPR01153
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Rosmarinic Acid; LC-ESI-ITFT; MS; pos; NIB-0027
Mass Spectrum
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Chemical Structure
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ACCESSION: MPR01153
RECORD_TITLE: Rosmarinic Acid; LC-ESI-ITFT; MS; pos; NIB-0027
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-0027
COMMENT: NIB-0027(+)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$CHROMATOGRAPHY: RETENTION_TIME 16.688 (min.)
AC$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.
153.075 302023.500 24
153.076 307882.938 24
163.036 499966.000 40
163.037 2652824.500 210
163.0380 6896087.500 546
163.0385 11209612.000 888
163.039 12613781.000 999
163.040 10013880.000 793
163.041 5354385.500 424
163.042 1623779.000 129
163.132 334209.031 26
163.133 392137.125 31
163.134 327299.688 26
164.041 629825.750 50
164.0420 1038967.188 82
164.0425 1181177.375 94
164.043 948040.438 75
164.044 516093.875 41
171.148 555221.750 44
171.149 885350.750 70
171.1500 976626.250 77
171.1505 757254.813 60
171.151 390612.750 31
181.048 666080.750 53
181.049 1257477.250 100
181.050 1593177.750 126
181.0510 1419939.500 112
181.0515 870632.563 69
181.052 325994.781 26
181.121 302162.750 24
181.122 380775.313 30
181.123 336314.594 27
245.138 311342.125 25
245.140 289846.563 23
343.080 386625.156 31
343.082 442442.250 35
343.084 356009.875 28
345.146 483798.219 38
345.148 577464.938 46
345.151 482562.063 38
361.083 457393.063 36
361.085 2378234.750 188
361.088 5636474.000 446
361.091 8505516.000 674
361.093 8943058.000 708
361.096 6607919.500 523
361.098 3223027.250 255
361.101 824804.500 65
362.088 334543.906 26
362.090 919168.750 73
362.093 1537669.500 122
362.096 1770351.625 140
362.098 1437456.250 114
362.101 788936.750 62
475.029 333195.094 26
475.033 348864.156 28
523.112 494933.281 39
523.117 956433.750 76
523.122 1236496.875 98
523.126 1123713.000 89
523.131 703704.750 56
524.126 302655.063 24
721.150 367437.938 29
721.157 1422226.250 113
721.164 2907075.750 230
721.172 3933604.250 312
721.179 3741819.500 296
721.186 2476410.000 196
721.194 1037382.063 82
722.160 468076.875 37
722.167 977543.438 77
722.175 1334918.125 106
722.182 1277348.500 101
722.189 850300.375 67
722.197 360025.656 29
723.180 328683.344 26
723.187 283534.063 22
738.189 623496.563 49
738.196 903296.438 72
738.204 916605.188 73
738.211 653667.813 52
738.219 305376.813 24
739.197 314505.250 25
739.205 355157.688 28
739.212 285856.813 23
1081.229 606446.500 48
1081.243 986118.750 78
1081.256 1108644.750 88
1081.270 881823.313 70
1081.283 475958.094 38
1082.237 455042.563 36
1082.251 646816.000 51
1082.264 648001.750 51
1082.278 457106.156 36
1098.267 306174.969 24
1098.281 355449.188 28
1098.295 292265.438 23
1441.312 293578.813 23
1441.333 344905.406 27
1441.354 289177.250 23
//