MassBank Record: MPR02356



 Loganin; LC-ESI-ITFT; MS; pos; NIB-0481 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02356
RECORD_TITLE: Loganin; LC-ESI-ITFT; MS; pos; NIB-0481
DATE: 2015.11.06 (Created 2015.11.06)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0481
COMMENT: NIB-0481(+)loganin.jdx
COMMENT: SANSHUYU

CH$NAME: Loganin CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C17H26O10 CH$EXACT_MASS: 390.15260 CH$SMILES: COC(=O)C(=C2)C([H])(C3)C([H])(C([H])(C)C([H])(O)3)C([H])(O2)OC([H])(O1)C([H])(O)C([H])(O)C([H])(O)C([H])(CO)1 CH$IUPAC: InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 CH$LINK: CAS 18524-94-2 CH$LINK: KEGG C01433 CH$LINK: NIKKAJI J13.561E
AC$INSTRUMENT: LTQ Orbitrap Elite, 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 275 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000 AC$CHROMATOGRAPHY: COLUMN_NAME ChromaNik Technologies SunShell C18 (2.1 x 100 mm x 2.6um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 1%(0 min) to 1 % (1 min) to 40 % (12 min) to 100 % (14 min) to 100 % (16 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.89 AC$CHROMATOGRAPHY: SOLVENT A:10mM HCOONH4/H2O AC$CHROMATOGRAPHY: SOLVENT B:0.01 % HCOOH/CH3CN
PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 151.075 19052.010 21 151.0760 23174.422 26 151.0765 17114.391 19 161.059 18701.264 21 161.060 18126.684 20 179.068 50148.527 55 179.069 96094.719 106 179.070 140976.594 156 179.071 128479.352 142 179.072 79745.961 88 179.073 34729.512 38 193.084 17449.121 19 193.085 27974.365 31 193.086 30331.912 34 193.088 20585.996 23 197.079 27971.771 31 197.080 48600.582 54 197.081 64565.523 71 197.082 51693.680 57 197.083 30631.553 34 211.095 31706.918 35 211.096 49598.141 55 211.097 50823.297 56 211.099 33246.957 37 229.101 36110.348 40 229.103 121977.867 135 229.104 283182.000 313 229.106 458433.188 507 229.107 514170.125 568 229.109 356437.344 394 229.110 189138.734 209 229.112 56016.973 62 229.113 16781.711 19 230.107 27710.195 31 230.109 47754.547 53 230.110 62884.297 70 230.112 49940.273 55 230.113 29538.342 33 341.120 18982.139 21 341.123 24889.270 28 341.126 19659.176 22 359.129 24614.568 27 359.132 39418.449 44 359.135 43414.832 48 359.138 29665.330 33 391.152 24884.785 28 391.155 49058.984 54 391.159 74486.117 82 391.162 73016.906 81 391.165 46657.559 52 391.169 21905.766 24 408.167 24356.447 27 408.171 39021.238 43 408.174 100158.367 111 408.178 307836.688 340 408.182 600638.250 664 408.185 903783.438 999 408.189 868773.938 960 408.192 548981.750 607 408.196 251093.594 278 408.199 63108.000 70 408.203 17477.248 19 408.206 20238.625 22 408.209 16642.633 18 409.178 20802.721 23 409.182 62711.145 69 409.185 119330.719 132 409.189 176306.406 195 409.192 164730.047 182 409.196 102914.523 114 409.199 45466.570 50 410.185 16792.367 19 410.188 28032.746 31 410.192 34906.645 39 410.195 26456.002 29 413.132 43193.703 48 413.135 99484.984 110 413.139 160925.813 178 413.143 181258.625 200 413.146 125975.344 139 413.150 66828.281 74 413.153 19015.354 21 414.139 18686.313 21 414.143 29776.818 33 414.146 32100.779 35 414.150 21646.547 24 429.113 18351.959 20 429.117 20811.447 23 436.210 23821.059 26 436.214 40239.840 44 436.218 50901.965 56 436.222 38754.832 43 436.226 22374.615 25 524.191 28554.389 32 524.196 41166.348 46 524.202 36699.117 41 524.207 22651.406 25 803.288 23353.035 26 803.298 25136.816 28 803.308 17147.471 19 //