MassBank Record: MPR02374

Mass Spectrum

Chemical Structure

ACCESSION: MPR02374
RECORD_TITLE: Morroniside; LC-ESI-ITFT; MS; neg; NIB-0481
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-0481
COMMENT: NIB-0481(-)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 5.97
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.
  112.9850 36507.926 27
  112.9855 57417.859 42
  112.9860 60910.293 45
  112.9865 40350.469 30
  112.987 20008.932 15
  155.035 20545.262 15
  160.841 31479.791 23
  160.8420 41796.355 31
  160.8425 33639.266 25
  160.843 19917.037 15
  162.8380 26904.592 20
  162.8385 39193.340 29
  162.839 35850.328 26
  162.840 22342.424 16
  195.810 29024.846 21
  195.811 33263.695 24
  195.812 23539.053 17
  197.806 27144.205 20
  197.807 40459.055 30
  197.808 37973.867 28
  197.809 23864.264 17
  199.804 18223.338 13
  199.805 20048.521 15
  243.085 28892.203 21
  243.087 38253.289 28
  243.089 30416.846 22
  405.129 18684.648 14
  405.132 56987.945 42
  405.136 98548.039 72
  405.139 129839.445 95
  405.143 102989.336 75
  405.146 60806.738 45
  405.150 21355.934 16
  406.139 20099.961 15
  406.142 27300.551 20
  406.146 22498.822 16
  435.150 19066.590 14
  441.098 22403.320 16
  441.102 55657.137 41
  441.106 177557.609 130
  441.110 375759.156 275
  441.113 589334.375 431
  441.117 614504.313 450
  441.121 405601.563 297
  441.125 202369.766 148
  441.129 55230.891 40
  442.110 42517.578 31
  442.114 80816.844 59
  442.118 118394.383 87
  442.122 108595.141 79
  442.126 67417.086 49
  442.130 29389.564 22
  443.101 43336.219 32
  443.105 110374.117 81
  443.109 182064.188 133
  443.113 219587.484 161
  443.117 163586.438 120
  443.121 94411.570 69
  443.125 32458.957 24
  444.109 20701.375 15
  444.113 34151.551 25
  444.117 41008.355 30
  444.121 30338.400 22
  451.118 26272.160 19
  451.122 40428.590 30
  451.126 57672.563 42
  451.131 150888.859 110
  451.135 474564.656 347
  451.139 916908.438 671
  451.143 1364620.500 999
  451.147 1283987.000 940
  451.151 804994.750 589
  451.155 361343.000 265
  451.159 93706.508 69
  451.163 27088.211 20
  451.167 26256.934 19
  452.132 18627.418 14
  452.136 62667.023 46
  452.140 149192.172 109
  452.144 243179.984 178
  452.148 277747.625 203
  452.153 195124.375 143
  452.157 105130.336 77
  452.161 31534.563 23
  453.141 29592.445 22
  453.146 49911.371 37
  453.150 63062.625 46
  453.154 48218.609 35
  453.158 28109.416 21
  513.077 47731.188 35
  513.082 83469.258 61
  513.087 112457.781 82
  513.092 91908.531 67
  513.096 54551.148 40
  513.102 19457.773 14
  514.087 24196.721 18
  514.092 26061.984 19
  519.126 23450.059 17
  519.131 32449.590 24
  519.136 27419.033 20
//