MassBank Record: MPR02428



 Loganin; LC-ESI-ITFT; MS2; pos; NIB-0481 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02428
RECORD_TITLE: Loganin; LC-ESI-ITFT; MS2; 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(+)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. 179.067 24.851 11 179.068 60.119 27 179.069 98.310 44 179.070 102.121 45 179.071 65.258 29 179.072 30.048 13 179.106 22.902 10 195.064 31.357 14 195.065 29.407 13 197.079 22.345 10 197.080 34.028 15 197.081 31.020 14 197.114 45.442 20 197.115 83.671 37 197.117 116.712 52 197.118 99.236 44 197.119 59.146 26 197.120 22.783 10 211.093 37.368 17 211.094 65.436 29 211.096 83.968 37 211.097 64.948 29 211.098 37.901 17 213.108 62.875 28 213.109 140.558 62 213.111 224.644 100 213.112 236.530 105 213.113 156.036 69 213.115 77.771 34 214.111 41.255 18 214.112 129.416 57 214.114 226.566 100 214.115 302.906 134 214.116 246.069 109 214.118 146.810 65 214.119 54.566 24 215.118 23.833 11 229.097 34.930 15 229.099 45.874 20 229.100 84.826 38 229.102 281.817 125 229.103 895.548 397 229.105 1621.726 718 229.106 2254.963 999 229.108 1915.963 849 229.109 1159.446 514 229.111 460.829 204 229.112 127.618 57 229.114 44.853 20 229.115 38.921 17 229.117 23.754 11 272.933 35.274 16 272.935 61.179 27 272.937 77.915 35 272.939 59.124 26 272.941 33.635 15 319.072 28.260 13 319.075 26.944 12 339.106 27.418 12 339.108 25.156 11 345.053 24.723 11 345.056 28.293 13 354.120 23.923 11 354.123 39.601 18 354.126 42.686 19 354.128 28.455 13 360.907 35.011 16 360.910 47.566 21 360.913 37.851 17 363.246 26.087 12 363.249 53.148 24 363.252 82.037 36 363.255 81.543 36 363.257 51.767 23 363.260 23.751 11 366.917 53.432 24 366.920 107.165 47 366.923 161.938 72 366.926 153.371 68 366.929 96.843 43 366.932 45.073 20 373.142 31.668 14 373.145 56.972 25 373.148 76.565 34 373.151 60.850 27 373.154 34.963 15 378.920 31.443 14 378.924 33.449 15 380.846 29.493 13 380.849 24.620 11 384.927 22.675 10 384.931 43.142 19 384.934 61.558 27 384.937 52.871 23 384.940 31.268 14 391.151 24.527 11 391.154 47.400 21 391.157 67.170 30 391.161 57.249 25 391.164 34.603 15 //