MassBank Record: MPR01162

Mass Spectrum

Chemical Structure

ACCESSION: MPR01162
RECORD_TITLE: Rosmarinic Acid; LC-ESI-ITFT; MS; neg; NIB-0211
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-0211
COMMENT: NIB-0211(-)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$CHROMATOGRAPHY: RETENTION_TIME 16.444 (min.)
AC$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.
  119.035 2937602.750 14
  357.057 3290849.000 16
  357.060 5349996.500 25
  357.062 6002366.500 28
  357.065 4756807.000 22
  359.064 3402248.750 16
  359.069 31637970.000 149
  359.072 99169864.000 468
  359.074 175930992.000 830
  359.077 211632080.000 999
  359.080 179709840.000 848
  359.082 104894496.000 495
  359.085 37438216.000 177
  359.087 5592416.000 26
  360.071 3259112.750 15
  360.074 14285741.000 67
  360.076 29865404.000 141
  360.079 40822772.000 193
  360.082 39211584.000 185
  360.084 26355344.000 124
  360.087 11472277.000 54
  361.078 3496387.500 17
  361.080 5410822.000 26
  361.083 5837640.000 28
  361.085 4467881.500 21
  715.116 3434348.250 16
  715.123 6705501.500 32
  715.131 8707699.000 41
  715.138 7956211.000 38
  715.145 5037810.000 24
  716.136 3033057.000 14
  717.129 8692790.000 41
  717.136 19804838.000 93
  717.143 28811344.000 136
  717.151 29266840.000 138
  717.158 20868572.000 99
  717.165 9770754.000 46
  718.139 6744848.000 32
  718.146 10449711.000 49
  718.153 11195844.000 53
  718.160 8427784.000 40
  718.168 4237062.500 20
  719.136 5377189.000 25
  719.143 34265524.000 162
  719.150 83263056.000 393
  719.158 126915096.000 599
  719.165 134531248.000 635
  719.172 100461192.000 474
  719.179 50049880.000 236
  719.187 13770977.000 65
  720.142 6223391.000 29
  720.149 21693238.000 102
  720.157 41173800.000 194
  720.164 52371128.000 247
  720.171 46961564.000 222
  720.179 29189618.000 138
  720.186 11384043.000 54
  721.151 4976049.000 23
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  721.165 13851747.000 65
  721.173 13156988.000 62
  721.180 8711802.000 41
  721.187 3686451.000 17
  1077.215 5243147.500 25
  1077.229 7065428.000 33
  1077.242 6700853.500 32
  1077.256 4441733.500 21
  1078.231 3708248.750 18
  1078.245 3583284.000 17
  1079.208 9890786.000 47
  1079.222 29482630.000 139
  1079.235 51298300.000 242
  1079.249 60889348.000 287
  1079.262 51041396.000 241
  1079.276 29290712.000 138
  1079.289 10084593.000 48
  1080.214 6943504.500 33
  1080.227 18705562.000 88
  1080.241 30559338.000 144
  1080.254 34392852.000 162
  1080.267 27305552.000 129
  1080.281 14664118.000 69
  1080.294 4547532.000 21
  1081.220 3401868.500 16
  1081.234 7717972.500 36
  1081.247 11235461.000 53
  1081.261 11430859.000 54
  1081.274 8157818.500 39
  1081.288 3815551.500 18
  1082.255 3319796.500 16
  1082.269 2947814.500 14
  1259.795 2765547.750 13
  1439.318 3618189.500 17
  1439.339 3998455.000 19
  1439.359 3131706.500 15
  1439.834 3073663.750 15
  1439.855 2706008.250 13
  1440.309 2835095.250 13
  1440.330 3825079.000 18
  1440.350 3644135.750 17
//