MassBank Record: MPR02367

Mass Spectrum

Chemical Structure

ACCESSION: MPR02367
RECORD_TITLE: Morroniside; LC-ESI-ITFT; MS; neg; NIB-0450
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-0450
COMMENT: NIB-0450(-)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 24165.199 22
  112.9850 53891.324 49
  112.9855 86085.227 79
  112.9860 92857.648 85
  112.9865 62734.281 57
  112.987 32425.078 30
  160.840 20933.426 19
  160.8410 37096.121 34
  160.8415 50365.293 46
  160.842 41762.137 38
  160.843 25293.094 23
  162.837 31285.596 29
  162.838 46099.375 42
  162.839 42626.418 39
  162.840 26797.273 25
  178.977 18848.350 17
  195.808 26099.781 24
  195.809 43536.125 40
  195.811 52034.215 48
  195.812 38135.977 35
  195.813 21723.033 20
  197.804 18581.672 17
  197.806 38804.375 36
  197.807 60287.152 55
  197.808 60340.938 55
  197.809 39408.066 36
  197.810 19764.002 18
  199.803 22918.518 21
  199.805 26722.572 24
  199.806 19133.984 18
  243.085 23631.023 22
  243.087 32392.188 30
  243.088 26853.449 25
  405.132 44286.523 41
  405.135 80192.820 73
  405.139 110874.523 102
  405.142 93289.883 85
  405.146 56413.262 52
  405.149 22455.213 21
  406.142 20518.818 19
  406.145 18530.252 17
  441.101 35380.605 32
  441.105 125983.289 115
  441.109 290648.469 266
  441.113 469350.156 430
  441.117 518953.406 475
  441.121 356999.094 327
  441.125 188803.969 173
  441.129 57511.520 53
  441.133 18975.689 17
  442.110 28792.725 26
  442.114 58494.664 54
  442.118 89834.211 82
  442.122 88686.266 81
  442.126 57044.016 52
  442.130 27504.244 25
  443.101 26979.471 25
  443.105 79629.617 73
  443.109 134683.516 123
  443.113 173614.969 159
  443.117 137764.734 126
  443.121 82679.328 76
  443.125 31997.945 29
  444.113 23993.295 22
  444.117 30677.715 28
  444.121 23985.676 22
  451.122 24813.672 23
  451.126 34964.809 32
  451.130 101144.313 93
  451.134 342334.938 314
  451.138 703727.125 645
  451.142 1088619.375 997
  451.147 1090629.250 999
  451.151 705629.438 646
  451.155 344041.813 315
  451.159 98845.984 91
  451.163 34082.547 31
  451.167 29767.107 27
  451.171 24271.885 22
  452.136 42843.914 39
  452.140 116426.375 107
  452.144 195275.781 179
  452.148 238678.781 219
  452.152 176780.969 162
  452.156 100500.883 92
  452.161 32984.297 30
  453.141 21992.096 20
  453.145 38659.871 35
  453.150 52183.992 48
  453.154 42977.520 39
  453.158 25841.328 24
  513.076 18726.873 17
  513.081 34386.645 31
  513.086 48938.238 45
  513.091 43137.875 40
  513.096 26423.488 24
  519.126 23389.656 21
  519.131 33401.258 31
  519.136 29565.314 27
  519.141 18064.746 17
//