MassBank Record: MPR03095

Mass Spectrum

Chemical Structure

ACCESSION: MPR03095
RECORD_TITLE: gentiopicroside; LC-ESI-ITFT; MS2; pos; NIB-1125
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-1125
COMMENT: NIB-1125(+)gentiopicrosideMS2.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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS He
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 230 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 155 to 2000
AC$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$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  93.018 13.334 1
  96.885 20.212 2
  103.153 48.464 5
  107.022 17.157 2
  113.094 35.251 4
  115.069 230.304 23
  121.030 213.365 21
  126.976 18.064 2
  131.025 164.107 16
  133.011 123.494 12
  139.030 29.684 3
  147.051 39.928 4
  148.968 1235.404 123
  149.663 50.947 5
  151.118 34.039 3
  153.101 20.571 2
  156.944 11.803 1
  159.065 134.854 13
  165.073 30.081 3
  167.152 10.149 1
  168.834 11.032 1
  177.066 2914.942 291
  179.074 15.767 2
  185.078 23.297 2
  189.205 24.037 2
  191.090 28.477 3
  194.993 10000.000 999
  195.947 78.629 8
  198.120 10.668 1
  201.189 11.884 1
  207.007 9.986 1
  208.144 14.344 1
  210.143 36.249 4
  215.982 15.927 2
  216.760 27.402 3
  221.018 10.080 1
  223.347 18.879 2
  227.019 40.973 4
  230.849 12.830 1
  232.031 8.835 1
  233.200 20.592 2
  235.001 13.054 1
  243.209 23.263 2
  244.341 10.062 1
  245.200 258.368 26
  245.889 46.059 5
  248.865 32.298 3
  254.760 34.477 3
  259.323 22.474 2
  261.174 32.994 3
  264.247 23.731 2
  268.006 33.142 3
  269.052 161.429 16
  270.140 38.030 4
  270.920 83.772 8
  271.577 15.435 2
  273.052 30.360 3
  274.154 15.490 2
  275.774 117.507 12
  279.257 25.232 3
  280.175 17.016 2
  282.692 17.912 2
  285.215 86.905 9
  286.084 44.546 4
  288.069 30.735 3
  290.372 10.559 1
  294.159 13.667 1
  297.385 28.034 3
  298.197 29.496 3
  299.161 25.292 3
  303.172 54.388 5
  307.145 9.363 1
  311.150 84.679 8
  312.250 96.823 10
  313.150 66.449 7
  314.130 44.660 4
  320.937 70.189 7
  322.238 36.992 4
  323.447 25.295 3
  326.769 54.740 5
  328.246 76.277 8
  329.325 30.822 3
  335.241 35.585 4
  339.185 815.145 81
  340.201 187.924 19
  348.559 138.646 14
  354.069 10.113 1
  356.425 42.019 4
//