MassBank Record: MPR02451

Mass Spectrum

Chemical Structure

ACCESSION: MPR02451
RECORD_TITLE: Morroniside; LC-ESI-ITFT; MS2; neg; NIB-0486
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-0486
COMMENT: NIB-0486(-)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 30.931 21
  113.0245 31.733 22
  119.0340 29.018 20
  119.0345 45.726 31
  119.035 32.951 23
  123.0440 45.208 31
  123.0445 80.489 55
  123.0450 113.242 77
  123.0455 100.452 69
  123.046 58.292 40
  135.318 29.627 20
  141.0540 60.559 41
  141.0545 114.347 78
  141.055 168.975 116
  141.056 158.283 108
  141.0570 94.206 64
  141.0575 35.230 24
  143.0330 47.332 32
  143.0335 78.953 54
  143.034 101.903 70
  143.0350 81.391 56
  143.0355 44.384 30
  155.032 42.401 29
  155.0330 99.510 68
  155.0335 184.854 126
  155.034 273.539 187
  155.035 263.537 180
  155.036 160.296 110
  155.037 65.349 45
  157.058 29.296 20
  161.043 49.041 34
  161.044 85.452 58
  161.045 118.643 81
  161.046 105.403 72
  161.047 61.115 42
  162.837 44.707 31
  162.838 49.424 34
  162.839 28.868 20
  179.032 41.879 29
  179.033 55.032 38
  179.034 43.060 29
  179.052 46.115 32
  179.053 122.763 84
  179.054 217.549 149
  179.055 299.774 205
  179.056 251.516 172
  179.057 145.573 100
  179.058 47.872 33
  189.450 28.047 19
  189.451 29.936 20
  225.072 44.132 30
  225.074 111.575 76
  225.075 189.657 130
  225.076 232.965 159
  225.078 168.678 115
  225.079 90.288 62
  225.842 28.002 19
  226.860 28.477 19
  233.606 29.913 20
  233.608 27.366 19
  243.076 41.478 28
  243.078 68.564 47
  243.080 100.271 69
  243.081 192.884 132
  243.083 498.327 341
  243.085 964.326 659
  243.086 1460.930 999
  243.088 1455.426 995
  243.089 921.259 630
  243.091 420.172 287
  243.093 63.598 43
  244.089 28.710 20
  244.091 30.006 21
  285.092 28.311 19
  285.094 61.522 42
  285.096 98.815 68
  285.098 106.176 73
  285.100 69.090 47
  285.102 32.173 22
  303.678 28.635 20
  303.680 39.026 27
  315.105 37.765 26
  315.107 42.697 29
  315.110 29.529 20
  345.116 44.461 30
  345.119 42.819 29
  355.653 30.716 21
  372.610 29.092 20
  373.101 34.339 23
  373.104 81.842 56
  373.107 207.416 142
  373.110 348.859 239
  373.113 440.806 301
  373.116 331.827 227
  373.119 185.686 127
  373.122 46.505 32
  374.110 31.953 22
  374.113 53.663 37
  374.116 58.326 40
  374.119 36.462 25
//