MassBank Record: MPR02378

Mass Spectrum

Chemical Structure

ACCESSION: MPR02378
RECORD_TITLE: Morroniside; LC-ESI-ITFT; MS; neg; NIB-0485
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-0485
COMMENT: NIB-0485(-)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 5.96
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 19745.314 16
  112.9850 47746.066 38
  112.9855 78124.961 62
  112.9860 89744.477 71
  112.9865 63388.539 50
  112.987 34445.934 27
  155.034 21225.477 17
  155.035 18106.637 14
  160.8410 30933.244 24
  160.8415 43342.719 34
  160.842 37754.973 30
  160.843 23315.379 18
  162.837 26511.141 21
  162.838 40140.039 32
  162.839 38564.887 30
  162.840 24654.221 19
  195.809 27207.152 21
  195.811 33796.504 27
  195.812 25564.699 20
  197.806 24987.457 20
  197.807 39587.801 31
  197.808 41317.773 33
  197.809 27585.344 22
  199.805 19374.566 15
  243.085 25490.139 20
  243.087 35622.648 28
  243.088 30315.420 24
  243.090 18443.650 15
  405.132 47607.516 38
  405.135 87519.898 69
  405.139 123033.609 97
  405.142 105750.719 83
  405.146 64384.793 51
  405.149 26351.721 21
  406.142 23839.162 19
  406.146 21123.541 17
  435.150 21642.895 17
  441.101 37511.070 30
  441.105 132170.734 104
  441.109 311720.063 246
  441.113 506724.094 400
  441.117 571061.063 451
  441.121 397783.406 314
  441.125 212941.875 168
  441.129 65045.703 51
  441.133 20301.992 16
  442.110 33230.004 26
  442.114 68462.563 54
  442.118 106043.352 84
  442.122 106403.367 84
  442.126 68905.203 54
  442.130 33697.566 27
  443.101 30803.262 24
  443.105 91863.344 72
  443.109 155610.422 123
  443.113 202132.562 159
  443.117 161201.578 127
  443.121 96686.352 76
  443.125 37362.582 29
  444.113 28756.152 23
  444.117 37456.074 30
  444.121 29823.527 24
  451.118 21816.582 17
  451.122 34025.258 27
  451.126 41694.113 33
  451.130 112498.773 89
  451.134 381964.906 301
  451.138 797718.500 629
  451.142 1242742.750 980
  451.146 1266287.250 999
  451.151 826363.313 652
  451.155 408193.281 322
  451.159 117671.375 93
  451.163 37660.582 30
  451.167 28656.055 23
  451.171 19563.076 15
  452.136 47985.602 38
  452.140 132452.594 104
  452.144 222722.047 176
  452.148 275502.563 217
  452.152 205939.750 162
  452.156 117855.469 93
  452.161 38900.434 31
  453.141 24809.779 20
  453.146 43748.230 35
  453.150 59356.480 47
  453.154 49270.941 39
  453.158 29667.922 23
  513.076 30248.994 24
  513.081 56095.148 44
  513.086 80432.086 63
  513.091 71540.391 56
  513.096 43928.188 35
  513.101 18417.865 15
  514.092 18462.152 15
  519.126 21847.756 17
  519.131 31671.143 25
  519.136 28497.078 22
  521.150 18192.947 14
  530.006 18588.652 15
//