MassBank Record: MPR02443

Mass Spectrum

Chemical Structure

ACCESSION: MPR02443
RECORD_TITLE: Morroniside; LC-ESI-ITFT; MS2; neg; NIB-0478
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-0478
COMMENT: NIB-0478(-)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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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: SOLVENT A:10mM HCOONH4/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.01 % HCOOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 405.14
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  113.0240 84.445 17
  113.0245 102.379 20
  113.025 74.499 15
  123.043 81.111 16
  123.0440 168.551 33
  123.0445 263.121 51
  123.045 272.710 53
  123.0460 179.097 35
  123.0465 88.559 17
  141.053 117.971 23
  141.054 285.843 56
  141.0550 469.409 92
  141.0555 547.500 107
  141.056 388.785 76
  141.057 209.516 41
  143.033 124.027 24
  143.034 200.708 39
  143.035 211.537 41
  143.036 136.241 27
  155.032 124.439 24
  155.033 320.448 63
  155.034 533.413 104
  155.0350 641.282 125
  155.0355 466.133 91
  155.036 257.347 50
  155.037 76.697 15
  161.043 116.855 23
  161.044 196.101 38
  161.045 227.246 44
  161.046 157.473 31
  161.047 81.145 16
  179.034 69.481 14
  179.052 102.312 20
  179.053 356.337 70
  179.054 766.366 150
  179.055 1207.962 236
  179.056 1259.668 246
  179.057 830.841 162
  179.058 416.287 81
  179.059 117.209 23
  193.049 69.808 14
  197.045 65.034 13
  223.058 75.789 15
  223.060 115.857 23
  223.061 108.725 21
  223.063 66.555 13
  225.071 73.405 14
  225.073 253.141 49
  225.074 466.836 91
  225.076 656.070 128
  225.077 563.272 110
  225.079 341.103 67
  225.080 139.152 27
  243.080 257.935 50
  243.082 1000.123 195
  243.084 2596.447 508
  243.085 4314.280 843
  243.087 5110.990 999
  243.089 3690.302 721
  243.090 2050.746 401
  243.092 667.105 130
  243.093 215.366 42
  243.095 102.155 20
  244.088 72.084 14
  244.089 119.996 23
  244.091 135.447 26
  244.092 92.789 18
  285.093 126.978 25
  285.095 230.452 45
  285.097 317.874 62
  285.099 267.728 52
  285.101 161.219 32
  285.103 66.004 13
  315.107 83.159 16
  315.110 74.002 14
  317.994 92.166 18
  317.996 96.237 19
  345.116 69.689 14
  345.119 85.566 17
  361.007 77.489 15
  361.010 145.702 28
  361.013 203.044 40
  361.016 167.448 33
  361.019 97.717 19
  373.103 183.173 36
  373.106 629.907 123
  373.109 1196.051 234
  373.112 1737.840 340
  373.115 1560.669 305
  373.118 962.239 188
  373.121 413.469 81
  373.124 116.939 23
  374.109 138.861 27
  374.113 245.425 48
  374.116 327.883 64
  374.119 263.139 51
  374.122 154.488 30
  377.007 93.972 18
  377.010 112.962 22
  377.013 83.094 16
//