MassBank Record: MPR02357



 Loganin; LC-ESI-ITFT; MS; pos; NIB-0482 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02357
RECORD_TITLE: Loganin; LC-ESI-ITFT; MS; pos; NIB-0482
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-0482
COMMENT: NIB-0482(+)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 6.85 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 14799.004 24 151.076 16807.666 28 161.059 13127.134 22 179.068 35625.582 58 179.069 66013.523 108 179.070 93845.727 154 179.071 81789.367 134 179.072 49820.785 82 179.073 20317.279 33 193.084 16557.605 27 193.085 25971.609 43 193.086 26843.307 44 193.088 17637.426 29 197.079 16849.158 28 197.080 28407.752 47 197.081 35710.719 59 197.082 27006.576 44 197.083 15522.712 25 211.093 12058.352 20 211.095 23952.232 39 211.096 36304.137 60 211.097 35047.367 58 211.099 22230.988 36 229.102 28041.809 46 229.103 90301.531 148 229.104 198120.359 325 229.106 314875.063 517 229.107 338605.406 556 229.109 227845.141 374 229.110 116700.711 191 229.112 32614.842 54 230.107 20261.873 33 230.109 34165.742 56 230.110 43128.547 71 230.112 32839.309 54 230.113 19024.570 31 279.159 12876.695 21 341.120 12888.078 21 341.123 16491.088 27 341.126 12627.151 21 359.132 16563.648 27 359.135 17731.850 29 373.148 12044.856 20 391.152 17210.055 28 391.155 33178.301 54 391.159 49452.641 81 391.162 46846.113 77 391.165 29435.176 48 391.169 13224.134 22 408.167 18160.979 30 408.171 28037.773 46 408.174 70805.078 116 408.178 214851.313 353 408.182 411167.750 675 408.185 608869.000 999 408.189 569694.688 935 408.192 355678.531 584 408.196 157320.188 258 408.199 38274.336 63 409.178 14579.142 24 409.182 43429.918 71 409.185 81175.430 133 409.189 118013.359 194 409.192 107567.328 176 409.196 66535.625 109 409.199 28488.789 47 410.188 18852.814 31 410.192 22785.346 37 410.195 16879.615 28 413.128 13203.698 22 413.132 41185.941 68 413.135 91639.625 150 413.139 146482.672 240 413.143 160248.859 263 413.146 109016.617 179 413.150 56444.309 93 413.153 15563.353 26 414.139 18498.967 30 414.143 29068.426 48 414.146 30373.869 50 414.150 20052.197 33 415.117 13397.872 22 422.203 13798.548 23 429.113 17364.434 28 429.117 18900.975 31 429.120 12765.781 21 436.210 28955.832 48 436.214 48214.141 79 436.218 58623.270 96 436.222 43196.277 71 436.226 24301.324 40 524.186 18315.061 30 524.191 33388.918 55 524.196 46847.441 77 524.202 40317.477 66 524.207 24543.658 40 529.153 12914.486 21 803.288 19139.039 31 803.298 20227.840 33 803.308 13654.107 22 //