MassBank Record: MPR03110

Mass Spectrum

Chemical Structure

ACCESSION: MPR03110
RECORD_TITLE: gentiopicroside; LC-ESI-ITFT; MS2; neg; NIB-1091
DATE: 2016.07.28(Created 2016.07.28)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-1091
COMMENT: NIB-1091(-)gentiopicrosideMS2(355).jdx
COMMENT: RYUTAN
CH$NAME: gentiopicroside
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C16H20O9
CH$EXACT_MASS: 356.11073
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H](O3)[C@H](C=C)C(=C2)C(=C3)C(=O)OC2
CH$IUPAC: InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1
CH$LINK: CAS 20831-76-9
CH$LINK: KEGG C09782
CH$LINK: NIKKAJI J40.726G
AC$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 230 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME Phenomenex Kinetex C18 (2.1 x 150 mm x 2.6um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 2% to 2 % (2 min) to 40% (10 min.) to 98 % (15 min) to 98 % (18 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 355.10
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  89.090 46.107 5
  98.977 34.398 3
  101.096 229.525 23
  105.031 103.925 10
  106.000 32.589 3
  113.016 796.851 80
  116.765 108.445 11
  119.002 1242.102 124
  121.051 142.793 14
  131.084 465.260 46
  133.082 74.536 7
  133.992 35.328 4
  142.958 1087.033 109
  145.064 178.116 18
  146.973 534.446 53
  148.948 10000.000 999
  149.890 36.644 4
  151.050 117.670 12
  152.966 43.422 4
  158.838 23.606 2
  160.969 1382.241 138
  163.084 195.237 20
  164.975 160.140 16
  167.112 39.961 4
  170.947 41.273 4
  173.078 311.056 31
  174.172 98.384 10
  175.059 203.626 20
  177.045 172.308 17
  177.728 43.360 4
  178.957 3921.715 392
  187.204 25.600 3
  189.026 481.178 48
  191.045 1280.135 128
  192.075 25.632 3
  193.054 1528.410 153
  196.998 18.001 2
  199.035 60.809 6
  203.084 311.193 31
  205.062 125.034 12
  213.067 35.860 4
  215.036 158.573 16
  217.093 206.141 21
  219.171 109.833 11
  220.966 732.522 73
  222.063 48.083 5
  223.209 25.973 3
  226.204 73.350 7
  231.041 142.678 14
  232.977 441.563 44
  235.099 689.227 69
  236.934 61.232 6
  245.088 150.828 15
  246.943 113.520 11
  251.030 62.073 6
  256.970 14.112 1
  259.055 139.029 14
  260.956 14.628 1
  265.029 572.134 57
  266.103 95.182 10
  267.090 24.881 2
  269.080 69.039 7
  276.971 225.739 23
  281.102 33.910 3
  282.266 33.372 3
  284.020 73.555 7
  291.033 34.429 3
  293.080 339.391 34
  295.020 243.828 24
  309.011 32.990 3
  310.041 276.257 28
  311.046 534.824 53
  324.081 31.568 3
  327.013 27.103 3
  334.074 30.056 3
  336.170 107.343 11
  337.044 78.793 8
  337.907 29.182 3
  339.872 112.221 11
  352.429 57.888 6
  354.202 79.675 8
//