MassBank Record: MPR02379

Mass Spectrum

Chemical Structure

ACCESSION: MPR02379
RECORD_TITLE: Morroniside; LC-ESI-ITFT; MS; neg; NIB-0486
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-0486
COMMENT: NIB-0486(-)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.
  112.984 24041.563 33
  112.9850 46656.137 64
  112.9855 69863.273 96
  112.9860 66482.188 91
  112.9865 41701.340 57
  112.987 18633.615 25
  160.840 23157.451 32
  160.841 38849.461 53
  160.8420 48024.176 66
  160.8425 36025.055 49
  160.843 20727.564 28
  162.8370 17534.438 24
  162.8375 31111.818 43
  162.838 42270.531 58
  162.839 34887.926 48
  162.840 20924.064 29
  164.835 12706.905 17
  178.977 13527.808 18
  195.807 12438.639 17
  195.808 27007.709 37
  195.810 42734.023 58
  195.811 45057.707 62
  195.812 30194.666 41
  195.813 15558.845 21
  197.805 21669.135 30
  197.806 39946.871 55
  197.807 56661.613 77
  197.808 49582.023 68
  197.809 30449.105 42
  197.811 12808.894 18
  199.802 16720.232 23
  199.804 26155.676 36
  199.805 26543.875 36
  199.806 17298.014 24
  243.085 17686.510 24
  243.087 21716.049 30
  243.088 16107.245 22
  405.129 12891.301 18
  405.132 35355.414 48
  405.135 59466.449 81
  405.139 73417.125 100
  405.142 54752.508 75
  405.146 31210.043 43
  406.142 14997.093 21
  441.098 14851.720 20
  441.102 41409.457 57
  441.106 132975.531 182
  441.110 261873.484 358
  441.114 395603.250 541
  441.118 380811.250 521
  441.122 241380.563 330
  441.126 111591.023 153
  441.129 29881.348 41
  442.110 30025.301 41
  442.114 54591.422 75
  442.118 76498.688 105
  442.122 65698.766 90
  442.126 39787.695 54
  442.130 15828.343 22
  443.101 32999.895 45
  443.105 75620.602 103
  443.109 121574.047 166
  443.113 136726.656 187
  443.117 96731.359 132
  443.121 53511.371 73
  443.125 17785.611 24
  444.109 15508.581 21
  444.113 24912.764 34
  444.117 27631.689 38
  444.121 19245.531 26
  451.122 18022.668 25
  451.127 32268.436 44
  451.131 90762.930 124
  451.135 277485.188 379
  451.139 511768.188 700
  451.143 730591.688 999
  451.147 644699.500 882
  451.151 394188.594 539
  451.155 161801.953 221
  451.159 40472.566 55
  451.163 13025.249 18
  451.167 15258.603 21
  452.136 38514.414 53
  452.140 85433.141 117
  452.144 136330.531 186
  452.148 147199.094 201
  452.153 99400.836 136
  452.157 51252.098 70
  452.161 14747.230 20
  453.141 16728.816 23
  453.146 27640.770 38
  453.150 32987.754 45
  453.154 24099.592 33
  453.158 13546.321 19
  513.081 13889.819 19
  513.086 17825.943 24
  513.091 13783.336 19
  519.126 16239.806 22
  519.131 21445.701 29
  519.136 17073.094 23
//