MassBank Record: MPR02381

Mass Spectrum

Chemical Structure

ACCESSION: MPR02381
RECORD_TITLE: Morroniside; LC-ESI-ITFT; MS; neg; NIB-0648
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-0648
COMMENT: NIB-0648(-)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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 5.98
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.
  112.9850 43021.527 38
  112.9855 71878.266 63
  112.9860 87988.641 77
  112.9865 65120.379 57
  112.987 36830.891 32
  155.035 17464.338 15
  160.841 24617.627 21
  160.8420 36156.105 32
  160.8425 33546.629 29
  160.843 21198.627 18
  162.837 22010.926 19
  162.838 34536.469 30
  162.839 35682.301 31
  162.840 23671.516 21
  195.808 20076.037 18
  195.809 34316.930 30
  195.811 44538.496 39
  195.812 35043.719 31
  195.813 20810.371 18
  197.806 28621.723 25
  197.807 45997.539 40
  197.808 49794.156 43
  197.809 33877.180 30
  197.810 17900.426 16
  199.805 21603.502 19
  243.085 22379.584 20
  243.087 32608.777 28
  243.088 29363.297 26
  243.090 18299.311 16
  405.132 45199.043 39
  405.135 84692.148 74
  405.139 121570.086 106
  405.142 107724.102 94
  405.146 66329.758 58
  405.149 28332.191 25
  406.142 21442.568 19
  406.146 19989.049 17
  441.101 32839.027 29
  441.105 115886.750 101
  441.109 286475.406 250
  441.113 471243.188 411
  441.117 548890.250 479
  441.121 391419.531 342
  441.125 214528.391 187
  441.129 66847.867 58
  441.133 20107.441 18
  442.110 28076.779 25
  442.114 59472.176 52
  442.118 93184.844 81
  442.122 96298.094 84
  442.126 63402.090 55
  442.130 31781.654 28
  443.101 24516.023 21
  443.105 75793.156 66
  443.109 131519.141 115
  443.113 176468.859 154
  443.117 146331.703 128
  443.121 89002.938 78
  443.125 36709.551 32
  444.113 25671.805 22
  444.117 34067.637 30
  444.121 27736.520 24
  451.118 18260.578 16
  451.122 29887.436 26
  451.126 36245.297 32
  451.130 93498.047 82
  451.134 316060.000 276
  451.138 685621.750 598
  451.142 1083704.125 946
  451.146 1144772.375 999
  451.151 762911.688 666
  451.155 387896.344 339
  451.159 112704.391 98
  451.163 34481.277 30
  451.167 25213.869 22
  451.171 18108.068 16
  452.136 38043.715 33
  452.140 112510.977 98
  452.144 191142.031 167
  452.148 245206.156 214
  452.152 188952.266 165
  452.157 110623.516 97
  452.161 37281.324 33
  453.141 21070.762 18
  453.146 37563.152 33
  453.150 51750.691 45
  453.154 43931.992 38
  453.158 26682.641 23
  513.076 43273.613 38
  513.081 82216.734 72
  513.086 120541.664 105
  513.091 110794.805 97
  513.096 68863.039 60
  513.101 30159.307 26
  514.087 25187.162 22
  514.092 29849.217 26
  514.097 21595.842 19
  519.126 18771.313 16
  519.131 28030.367 24
  519.136 26539.086 23
//