MassBank Record: MPR01155
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Rosmarinic Acid; LC-ESI-ITFT; MS; pos; NIB-0160
Mass Spectrum
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Chemical Structure
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ACCESSION: MPR01155
RECORD_TITLE: Rosmarinic Acid; LC-ESI-ITFT; MS; pos; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.746 (min.)
AC$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 661000.750 47
163.0370 3061892.750 219
163.0375 7747497.000 553
163.038 12487188.000 892
163.039 13987411.000 999
163.0400 11048372.000 789
163.0405 5841442.500 417
163.041 1695945.375 121
163.133 348982.625 25
164.0410 730818.938 52
164.0415 1173319.750 84
164.042 1306181.625 93
164.043 1024156.563 73
164.044 537036.313 38
171.147 553145.313 40
171.148 872133.750 62
171.149 956586.063 68
171.150 738762.000 53
171.151 379342.531 27
181.047 772246.750 55
181.048 1429655.250 102
181.049 1791767.625 128
181.050 1581263.500 113
181.051 955651.250 68
181.052 344931.219 25
343.079 545075.688 39
343.082 624271.438 45
343.084 501026.938 36
361.083 535509.000 38
361.085 2701159.250 193
361.088 6434315.000 460
361.090 9780350.000 699
361.093 10360533.000 740
361.096 7711324.000 551
361.098 3780695.250 270
361.101 953711.000 68
362.088 380011.656 27
362.090 1056128.125 75
362.093 1786073.375 128
362.095 2077394.250 148
362.098 1703899.875 122
362.101 944202.250 67
369.188 407679.344 29
369.191 482385.781 34
369.194 402926.500 29
475.033 343642.688 25
523.113 586169.688 42
523.118 1142454.250 82
523.122 1489873.125 106
523.127 1366346.625 98
523.131 863498.438 62
524.122 344518.000 25
524.127 406099.906 29
571.270 408026.375 29
571.275 479730.125 34
571.280 401572.469 29
627.635 375206.719 27
627.968 364526.938 26
721.152 397925.031 28
721.159 1600107.875 114
721.166 3348380.500 239
721.174 4614657.500 330
721.181 4462990.000 319
721.188 3003454.750 215
721.196 1281168.000 92
722.162 603705.563 43
722.169 1266182.875 90
722.177 1739315.125 124
722.184 1672551.250 119
722.192 1116305.500 80
722.199 471057.063 34
723.175 343474.156 25
723.182 413358.125 30
723.189 356813.344 25
738.191 677453.188 48
738.198 984583.500 70
738.206 1006787.625 72
738.214 725419.813 52
738.221 344308.250 25
739.207 345007.219 25
940.944 479447.500 34
940.955 485058.906 35
940.966 347148.219 25
941.435 382954.594 27
941.446 539272.125 39
941.457 540048.625 39
941.468 384298.031 27
1081.236 802954.938 57
1081.250 1317701.875 94
1081.263 1495528.625 107
1081.276 1200919.875 86
1081.290 655237.563 47
1082.244 539190.000 39
1082.257 779413.625 56
1082.271 794473.813 57
1082.284 573328.500 41
1098.288 383303.656 27
1441.326 356644.406 25
1441.347 415347.344 30
1441.367 344567.031 25
//