MassBank Record: MPR02393

Mass Spectrum

Chemical Structure

ACCESSION: MPR02393
RECORD_TITLE: Loganin; LC-ESI-ITFT; MS; neg; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 6.9
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.
  112.984 22214.389 25
  112.9850 54210.559 61
  112.9855 89076.484 100
  112.9860 102737.672 115
  112.9865 72894.227 82
  112.987 39786.094 45
  160.840 20253.740 23
  160.841 36826.273 41
  160.8420 51526.648 58
  160.8425 44390.242 50
  160.843 27297.123 31
  162.837 28573.633 32
  162.838 44137.730 50
  162.839 43879.348 49
  162.840 28497.559 32
  178.977 18084.088 20
  178.978 17864.961 20
  195.808 22444.203 25
  195.809 38003.531 43
  195.811 47455.566 53
  195.812 36093.996 40
  195.813 21176.256 24
  197.804 16117.014 18
  197.806 35080.508 39
  197.807 55499.270 62
  197.808 57637.828 65
  197.809 38359.082 43
  197.810 19712.596 22
  199.802 14215.005 16
  199.803 23894.227 27
  199.805 28750.820 32
  199.806 21087.281 24
  423.103 15534.612 17
  423.106 18165.990 20
  425.110 37284.668 42
  425.113 116737.344 131
  425.117 209704.875 235
  425.121 288400.219 323
  425.125 240952.813 270
  425.128 145127.453 163
  425.132 56182.590 63
  425.136 16511.881 19
  426.116 19916.695 22
  426.120 37592.473 42
  426.124 54348.340 61
  426.128 48714.902 55
  426.132 30064.551 34
  427.107 14589.601 16
  427.111 42784.613 48
  427.115 72391.133 81
  427.118 92424.875 104
  427.122 72677.906 82
  427.126 43587.758 49
  427.130 16863.887 19
  428.121 17148.250 19
  428.125 15396.742 17
  433.130 22759.139 26
  433.133 33247.969 37
  433.137 30149.271 34
  433.141 18767.848 21
  435.134 35998.660 40
  435.138 130977.078 147
  435.142 394375.156 442
  435.146 679617.813 762
  435.150 890721.250 999
  435.154 702179.750 788
  435.158 415618.656 466
  435.161 144824.500 162
  435.165 43018.934 48
  435.169 19722.008 22
  435.173 20060.480 22
  436.142 25996.562 29
  436.145 79485.727 89
  436.149 136332.547 153
  436.153 177242.359 199
  436.157 138457.797 155
  436.161 81781.680 92
  436.165 28428.688 32
  437.149 21042.990 24
  437.153 33805.117 38
  437.156 37325.488 42
  437.160 25869.270 29
  487.144 15041.163 17
  503.135 21705.045 24
  503.139 22562.830 25
  503.144 14859.994 17
  505.140 30355.971 34
  505.145 96182.523 108
  505.149 175114.750 196
  505.154 246400.703 276
  505.159 212509.422 238
  505.164 129328.477 145
  505.169 52371.328 59
  505.174 14342.074 16
  506.147 17771.748 20
  506.151 36201.168 41
  506.156 55965.996 63
  506.161 56209.715 63
  506.166 36375.539 41
  506.171 17698.723 20
//