MassBank Record: MPR02417

Mass Spectrum

Chemical Structure

ACCESSION: MPR02417
RECORD_TITLE: Morroniside; LC-ESI-ITFT; MS2; pos; 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(+)morronisideMS2.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 MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: SOLVENT A:10mM HCOONH4/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.01 % HCOOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 424.18
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  139.039 170.411 4
  181.084 139.795 3
  181.086 201.384 4
  181.087 159.656 3
  183.062 278.204 6
  183.063 873.426 19
  183.064 1499.712 32
  183.065 1870.924 40
  183.066 1395.172 30
  183.067 791.886 17
  183.068 267.164 6
  195.060 146.616 3
  195.061 759.123 16
  195.062 1990.404 42
  195.064 3321.145 71
  195.065 3902.771 83
  195.066 2803.405 60
  195.067 1554.972 33
  195.068 519.124 11
  195.069 174.576 4
  207.064 206.083 4
  207.065 275.186 6
  207.066 217.003 5
  207.067 119.976 3
  209.077 256.211 5
  209.078 731.277 16
  209.079 1290.417 27
  209.080 1768.918 38
  209.082 1494.718 32
  209.083 896.481 19
  209.084 339.200 7
  227.079 298.607 6
  227.080 518.221 11
  227.082 804.356 17
  227.083 828.983 18
  227.085 1723.200 37
  227.086 6153.511 131
  227.088 19473.402 414
  227.089 34541.512 735
  227.091 46962.902 999
  227.092 38716.523 824
  227.094 23192.252 493
  227.095 8814.712 188
  227.097 2569.455 55
  227.098 950.154 20
  227.100 673.918 14
  228.092 206.218 4
  228.094 325.937 7
  228.095 315.637 7
  228.097 192.667 4
  233.078 121.066 3
  233.080 174.951 4
  233.081 142.183 3
  245.099 169.910 4
  245.101 241.798 5
  245.102 207.240 4
  251.088 225.967 5
  251.090 348.490 7
  251.092 333.660 7
  251.093 204.124 4
  269.096 131.235 3
  269.098 320.808 7
  269.100 529.039 11
  269.102 603.096 13
  269.104 427.842 9
  269.106 233.917 5
  371.125 172.539 4
  371.128 350.608 7
  371.131 529.950 11
  371.134 495.644 11
  371.137 309.024 7
  371.140 136.964 3
  389.129 215.086 5
  389.132 749.734 16
  389.135 2426.003 52
  389.138 4817.128 102
  389.142 7364.088 157
  389.145 7326.959 156
  389.148 4742.332 101
  389.152 2313.007 49
  389.155 634.082 13
  389.158 144.551 3
  390.148 161.665 3
  406.147 180.133 4
  406.150 241.718 5
  406.154 295.091 6
  406.157 912.364 19
  406.161 3227.055 69
  406.164 6763.386 144
  406.168 10562.754 225
  406.171 10780.540 229
  406.175 7048.893 150
  406.178 3499.682 74
  406.182 1029.953 22
  406.185 321.224 7
  406.189 197.280 4
  407.146 154.395 3
  407.150 253.320 5
  407.153 288.213 6
  407.157 190.172 4
//