MassBank Record: MPR02377

Mass Spectrum

Chemical Structure

ACCESSION: MPR02377
RECORD_TITLE: Morroniside; LC-ESI-ITFT; MS; neg; NIB-0484
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-0484
COMMENT: NIB-0484(-)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 25131.527 19
  112.9850 48721.406 37
  112.9855 73124.961 55
  112.9860 70361.297 53
  112.9865 44253.324 33
  112.987 19957.670 15
  155.035 21598.316 16
  160.840 20858.742 16
  160.841 35031.094 26
  160.8420 44423.098 33
  160.8425 34254.031 26
  160.843 20056.635 15
  162.837 28881.572 22
  162.838 39713.887 30
  162.839 33532.789 25
  162.840 20253.447 15
  195.808 23162.838 17
  195.810 37201.320 28
  195.811 41029.289 31
  195.812 28318.945 21
  197.806 30332.309 23
  197.807 44518.555 33
  197.808 41003.676 31
  197.809 25661.492 19
  199.804 21412.428 16
  199.805 22849.250 17
  243.085 30136.018 23
  243.087 38929.766 29
  243.089 30075.150 23
  405.129 20024.586 15
  405.132 61198.691 46
  405.136 106500.477 80
  405.139 141187.047 106
  405.143 112723.820 85
  405.146 66662.195 50
  405.150 23643.393 18
  406.142 24943.898 19
  406.146 20791.572 16
  435.150 20292.219 15
  441.098 21228.785 16
  441.102 52527.324 39
  441.105 168779.438 127
  441.109 362844.125 273
  441.113 572383.063 430
  441.117 604092.688 454
  441.121 401912.094 302
  441.125 203029.328 153
  441.129 56195.207 42
  442.110 41775.094 31
  442.114 80611.813 61
  442.118 119463.352 90
  442.122 111384.070 84
  442.126 69700.883 52
  442.130 31129.852 23
  443.101 38536.094 29
  443.105 101717.234 76
  443.109 168616.391 127
  443.113 207017.453 156
  443.117 156916.016 118
  443.121 92015.625 69
  443.125 32653.641 25
  444.109 19425.084 15
  444.113 32512.502 24
  444.117 40296.238 30
  444.121 30443.072 23
  451.118 25585.857 19
  451.122 41287.289 31
  451.126 56723.117 43
  451.131 144038.438 108
  451.135 453220.469 340
  451.139 886049.563 666
  451.143 1329726.125 999
  451.147 1268368.625 953
  451.151 799820.438 601
  451.155 365760.375 275
  451.159 95068.422 71
  451.163 26282.004 20
  451.167 24647.244 19
  452.136 61598.852 46
  452.140 151107.000 114
  452.144 248088.203 186
  452.148 288352.750 217
  452.153 205194.016 154
  452.157 112149.500 84
  452.161 34211.059 26
  453.142 29730.689 22
  453.146 50295.305 38
  453.150 64289.660 48
  453.154 49739.965 37
  453.158 29189.768 22
  513.077 28348.756 21
  513.082 50532.855 38
  513.087 69664.914 52
  513.092 58796.313 44
  513.097 35328.637 27
  519.126 22783.232 17
  519.131 32195.498 24
  519.136 28044.010 21
  530.001 19774.158 15
  530.006 20019.609 15
//