MassBank Record: MPR03099
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gentiopicroside; LC-ESI-ITFT; MS; neg; NIB-1088
Mass Spectrum
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Chemical Structure
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ACCESSION: MPR03099
RECORD_TITLE: gentiopicroside; LC-ESI-ITFT; MS; neg; NIB-1088
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-1088
COMMENT: NIB-1088(-)gentiopicrosideMS.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 MS
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: RETENTION_TIME 9.01
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
112.986 19.286 2
112.9862 23.530 2
112.9863 19.862 2
179.056 32.532 3
179.0562 47.098 5
179.057 45.670 5
179.0572 30.888 3
225.062 21.068 2
355.101 30.290 3
355.102 51.882 5
355.104 71.711 7
355.105 66.537 7
355.107 43.639 4
355.108 21.864 2
391.076 33.001 3
391.078 93.444 9
391.079 161.334 16
391.081 219.368 22
391.083 190.816 19
391.084 119.883 12
391.086 53.871 5
392.082 22.481 2
392.084 34.943 3
392.085 38.761 4
392.087 28.171 3
393.075 33.720 3
393.077 55.640 6
393.079 68.659 7
393.080 54.164 5
393.082 33.254 3
401.101 462.363 46
401.103 1744.826 174
401.105 4835.654 483
401.106 8109.947 810
401.108 10000.000 999
401.110 7484.513 748
401.111 4313.716 431
401.113 1481.293 148
401.115 480.679 48
401.117 180.108 18
401.118 81.652 8
402.104 78.616 8
402.106 427.829 43
402.108 1009.834 101
402.109 1629.417 163
402.111 1805.723 180
402.113 1278.979 128
402.115 720.968 72
402.116 278.292 28
402.118 107.304 11
402.120 33.476 3
403.109 46.489 5
403.110 133.677 13
403.112 230.396 23
403.114 314.972 31
403.116 283.149 28
403.117 184.700 18
403.119 91.737 9
403.121 32.066 3
404.115 28.474 3
404.116 41.057 4
404.118 39.744 4
404.120 26.926 3
469.092 18.373 2
469.094 30.912 3
469.097 41.436 4
469.099 36.875 4
469.101 23.925 2
481.155 18.158 2
481.158 20.185 2
563.155 32.406 3
563.158 59.907 6
563.161 87.901 9
563.164 88.117 9
563.167 60.113 6
563.170 32.215 3
563.194 20.380 2
563.197 27.364 3
563.200 24.751 2
564.165 17.993 2
764.118 24.962 2
764.123 39.868 4
764.127 46.326 5
764.132 34.684 3
764.136 20.543 2
765.131 18.970 2
1417.459 20.308 2
1417.471 46.901 5
1417.482 75.353 8
1417.493 89.714 9
1417.505 68.578 7
1417.516 41.078 4
1418.465 18.148 2
1418.476 36.415 4
1418.488 55.820 6
1418.499 59.598 6
1418.510 41.676 4
1418.522 23.051 2
1419.493 26.506 3
1419.505 26.604 3
//