MassBank Record: MPR02439

Mass Spectrum

Chemical Structure

ACCESSION: MPR02439
RECORD_TITLE: Morroniside; LC-ESI-ITFT; MS2; neg; NIB-0450
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-0450
COMMENT: NIB-0450(-)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 41.025 15
  113.0245 67.915 24
  113.0250 70.986 26
  113.0255 43.382 16
  123.0440 63.307 23
  123.0445 120.186 43
  123.0450 167.353 60
  123.0455 139.341 50
  123.046 83.089 30
  141.0540 94.926 34
  141.0545 188.750 68
  141.055 275.112 99
  141.0560 239.472 86
  141.0565 147.262 53
  141.057 66.030 24
  143.033 52.892 19
  143.0340 91.937 33
  143.0345 112.039 40
  143.035 82.933 30
  143.036 46.103 17
  155.032 131.097 47
  155.033 252.071 91
  155.034 363.321 131
  155.035 322.234 116
  155.036 202.138 73
  155.0370 94.534 34
  155.0375 36.650 13
  160.8420 49.158 18
  160.8425 37.748 14
  161.043 40.330 15
  161.044 82.785 30
  161.045 120.287 43
  161.0460 104.557 38
  161.0465 63.605 23
  179.052 106.603 38
  179.053 305.493 110
  179.054 516.927 186
  179.055 618.491 223
  179.056 454.770 164
  179.057 261.204 94
  179.058 100.414 36
  179.059 41.185 15
  225.072 108.062 39
  225.074 230.463 83
  225.075 357.532 129
  225.077 347.191 125
  225.078 225.008 81
  225.080 113.213 41
  225.081 42.653 15
  226.079 52.028 19
  226.080 42.737 15
  243.080 41.659 15
  243.082 348.258 125
  243.083 1221.559 440
  243.085 2123.967 765
  243.087 2774.456 999
  243.088 2173.016 782
  243.090 1291.735 465
  243.091 496.707 179
  243.093 198.527 71
  243.095 88.687 32
  244.086 54.033 19
  244.088 93.173 34
  244.090 111.567 40
  244.091 82.074 30
  244.093 45.971 17
  285.093 42.520 15
  285.095 84.482 30
  285.097 123.756 45
  285.099 108.845 39
  285.101 63.781 23
  302.331 38.683 14
  302.333 42.796 15
  315.107 47.188 17
  315.110 56.523 20
  315.112 38.435 14
  345.116 47.810 17
  345.119 50.374 18
  361.006 50.341 18
  361.009 94.357 34
  361.012 129.295 47
  361.015 105.186 38
  361.018 62.655 23
  373.102 82.252 30
  373.105 317.296 114
  373.108 609.671 220
  373.111 886.384 319
  373.115 793.112 286
  373.118 489.995 176
  373.121 214.352 77
  373.124 68.311 25
  374.110 53.517 19
  374.113 96.892 35
  374.117 126.629 46
  374.120 96.239 35
  374.123 52.793 19
  377.002 42.890 15
  377.006 74.041 27
  377.009 91.002 33
  377.012 66.063 24
//