MassBank Record: MPR02429



 Loganin; LC-ESI-ITFT; MS2; pos; NIB-0482 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02429
RECORD_TITLE: Loganin; LC-ESI-ITFT; MS2; 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(+)loganinMS2.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 MS2 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: SOLVENT A:10mM HCOONH4/H2O AC$CHROMATOGRAPHY: SOLVENT B:0.01 % HCOOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 408.19 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 151.075 30.362 11 179.067 37.240 14 179.068 90.493 33 179.069 148.695 55 179.070 162.647 60 179.071 109.149 40 179.072 55.536 21 195.064 27.607 10 195.065 35.601 13 197.079 28.379 10 197.080 45.224 17 197.081 44.979 17 197.082 28.575 11 197.114 41.756 15 197.115 77.200 29 197.117 105.591 39 197.118 86.021 32 197.119 50.321 19 199.178 37.967 14 199.179 66.714 25 199.180 84.003 31 199.181 62.106 23 199.183 34.081 13 211.094 44.710 17 211.095 77.387 29 211.096 99.328 37 211.098 75.832 28 211.099 42.819 16 213.108 39.036 14 213.109 104.317 39 213.111 174.706 65 213.112 206.902 76 213.113 148.585 55 213.115 81.140 30 214.112 75.568 28 214.114 139.425 52 214.115 196.424 73 214.116 167.739 62 214.118 99.780 37 214.119 37.340 14 215.117 28.079 10 227.171 49.111 18 227.173 104.709 39 227.174 164.916 61 227.176 170.998 63 227.177 112.914 42 227.179 56.116 21 229.088 29.748 11 229.090 27.532 10 229.097 33.445 12 229.099 45.313 17 229.100 89.166 33 229.102 314.104 116 229.103 1027.621 380 229.105 1900.305 702 229.106 2704.267 999 229.108 2373.375 877 229.109 1455.467 538 229.111 609.893 225 229.112 175.863 65 229.114 66.154 24 229.115 55.021 20 272.936 44.614 16 272.938 51.889 19 272.940 34.925 13 319.070 28.584 11 319.072 39.269 15 319.075 32.151 12 341.120 26.825 10 360.908 30.988 11 360.911 47.273 17 360.914 43.584 16 360.917 27.315 10 363.247 39.418 15 363.250 68.543 25 363.253 81.326 30 363.256 57.521 21 363.259 30.597 11 366.916 41.529 15 366.919 89.920 33 366.922 141.169 52 366.925 140.298 52 366.928 90.638 33 366.931 43.684 16 373.142 38.039 14 373.145 70.053 26 373.148 98.740 36 373.151 85.283 32 373.154 51.464 19 378.920 29.268 11 384.928 27.501 10 384.931 50.667 19 384.935 70.509 26 384.938 60.128 22 384.941 35.189 13 391.151 29.323 11 391.155 60.610 22 391.158 91.614 34 391.161 82.608 31 391.164 49.626 18 //