MassBank Record: MPR02346

Mass Spectrum

Chemical Structure

ACCESSION: MPR02346
RECORD_TITLE: Morroniside; LC-ESI-ITFT; MS; pos; NIB-0741
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-0741
COMMENT: NIB-0741(+)morroniside.jdx
COMMENT: SANSHUYU
CH$NAME: Morroniside
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C17H26O11
CH$EXACT_MASS: 406.14751
CH$SMILES: COC(=O)C(=C2)C([H])(C3)C([H])(C(C)OC(O)3)C(O2)OC(O1)C(O)C(O)C(O)C(CO)1
CH$IUPAC: InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1
CH$LINK: CAS 25406-64-8
CH$LINK: KEGG C17000
CH$LINK: NIKKAJI J247.978H
AC$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 5.97
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.
  139.0380 28140.361 22
  139.0385 50212.742 40
  139.039 68208.109 54
  139.0400 55833.852 44
  139.0405 33392.930 27
  149.058 27633.049 22
  149.059 46243.641 37
  149.060 56082.535 45
  149.061 41292.844 33
  167.070 28673.385 23
  167.071 26491.471 21
  177.053 24966.135 20
  177.054 39335.711 31
  177.055 40983.570 33
  177.056 27127.580 22
  181.084 25086.939 20
  181.085 39063.297 31
  181.086 39748.066 32
  181.087 25963.240 21
  183.065 29919.662 24
  183.066 26576.168 21
  195.063 34212.082 27
  195.064 63248.922 50
  195.065 90198.219 72
  195.066 79259.320 63
  195.067 48481.703 39
  209.079 24675.898 20
  209.080 39203.359 31
  209.081 41806.824 33
  209.083 28055.053 22
  227.086 24890.549 20
  227.088 82509.367 66
  227.089 170983.125 136
  227.091 265625.906 212
  227.092 268882.250 214
  227.094 174590.219 139
  227.095 85235.320 68
  227.096 23761.877 19
  228.093 28845.500 23
  228.095 34153.676 27
  228.096 24677.863 20
  389.138 39537.211 31
  389.141 65779.672 52
  389.144 79373.086 63
  389.148 58287.746 46
  389.151 32857.574 26
  406.161 37852.672 30
  406.164 96377.281 77
  406.168 159901.000 127
  406.171 191642.188 153
  406.175 139738.703 111
  406.178 77995.445 62
  406.182 24010.252 19
  407.171 26354.953 21
  407.174 34564.594 28
  407.178 26389.381 21
  424.161 29924.512 24
  424.165 45446.488 36
  424.168 133290.047 106
  424.172 434985.063 347
  424.176 842895.625 671
  424.180 1254088.500 999
  424.183 1175759.250 937
  424.187 738628.313 588
  424.191 333691.000 266
  424.195 92405.734 74
  424.198 32027.721 26
  424.202 29692.762 24
  425.172 24168.826 19
  425.175 79495.820 63
  425.179 157827.953 126
  425.183 239426.781 191
  425.187 232071.750 185
  425.190 147962.609 118
  425.194 69603.656 55
  426.182 38069.879 30
  426.185 52883.477 42
  426.189 45174.055 36
  426.193 27505.396 22
  429.124 40420.641 32
  429.128 124154.945 99
  429.132 218479.484 174
  429.136 294220.063 234
  429.140 239652.391 191
  429.143 142989.734 114
  429.147 52740.148 42
  430.133 32274.734 26
  430.137 51111.758 41
  430.141 53768.773 43
  430.145 35827.547 29
  445.106 25834.133 21
  445.110 34443.891 27
  445.114 28412.518 23
  452.203 43330.352 35
  452.207 85277.273 68
  452.211 128131.727 102
  452.215 121660.930 97
  452.219 77015.078 61
  452.223 35605.199 28
  453.216 29157.904 23
//