MassBank Record: MPR02366

Mass Spectrum

Chemical Structure

ACCESSION: MPR02366
RECORD_TITLE: Morroniside; LC-ESI-ITFT; MS; neg; NIB-0421
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-0421
COMMENT: NIB-0421(-)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 25699.691 24
  112.9850 56681.238 52
  112.9855 90319.438 83
  112.9860 97620.250 89
  112.9865 65907.398 60
  112.987 33844.898 31
  160.840 21434.902 20
  160.841 37677.801 34
  160.8420 50749.145 46
  160.8425 41703.246 38
  160.843 25033.033 23
  162.837 29898.244 27
  162.838 44020.996 40
  162.839 40555.738 37
  162.840 25435.996 23
  178.977 23380.334 21
  178.978 21753.912 20
  195.808 22450.729 21
  195.809 37288.445 34
  195.811 44253.652 41
  195.812 32226.309 30
  197.806 34156.605 31
  197.807 52662.207 48
  197.808 52257.027 48
  197.809 33939.293 31
  199.804 24762.303 23
  199.805 28316.719 26
  199.806 20011.490 18
  243.085 25099.254 23
  243.087 33799.355 31
  243.088 27508.488 25
  405.132 44541.938 41
  405.135 80129.969 73
  405.139 110202.195 101
  405.142 92058.039 84
  405.146 55459.102 51
  405.149 21674.719 20
  406.142 20710.998 19
  441.101 36787.668 34
  441.105 127950.406 117
  441.109 292921.500 268
  441.113 472181.031 432
  441.117 521229.688 477
  441.121 357828.906 328
  441.125 188426.406 172
  441.129 56456.148 52
  442.110 30213.150 28
  442.114 61330.234 56
  442.118 94184.750 86
  442.122 93047.602 85
  442.126 59866.148 55
  442.130 28808.840 26
  443.101 28026.020 26
  443.105 79791.008 73
  443.109 134218.078 123
  443.113 170539.656 156
  443.117 133083.453 122
  443.121 79179.852 72
  443.125 29476.504 27
  444.113 25138.479 23
  444.117 32033.607 29
  444.121 24959.621 23
  451.122 27761.627 25
  451.126 37861.863 35
  451.130 104188.898 95
  451.134 345835.031 317
  451.138 706824.250 647
  451.143 1091239.500 999
  451.147 1091314.875 999
  451.151 704660.563 645
  451.155 341624.063 313
  451.159 96194.734 88
  451.163 31278.691 29
  451.167 26680.295 24
  451.171 19626.664 18
  452.136 42711.527 39
  452.140 114749.531 105
  452.144 192085.422 176
  452.148 234437.156 215
  452.152 173340.359 159
  452.157 98189.961 90
  452.161 31822.631 29
  453.141 23959.553 22
  453.145 41149.582 38
  453.150 54092.164 50
  453.154 43201.039 40
  453.158 25675.057 24
  513.076 43748.945 40
  513.081 80690.695 74
  513.086 115116.516 105
  513.091 101613.203 93
  513.096 62201.727 57
  513.101 25687.939 24
  514.087 23214.768 21
  514.092 26368.787 24
  519.126 20206.070 18
  519.131 29375.795 27
  519.136 26617.873 24
  530.001 19265.857 18
  530.006 19905.104 18
//