ACCESSION: MSBNK-Fiocruz-FIO00105
RECORD_TITLE: Ginsenoside-Rc; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2016.01.19 (Created 2013.03.19)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB038_Ginsenoside-Rc_pos_10eV_000004.txt
CH$NAME: Ginsenoside-Rc
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C53H90O22
CH$EXACT_MASS: 1078.59237
CH$SMILES: C(O1)(C(O)C(C(OC(C8O)OC(CO)C(C8O)O)C1OC(C2(C)C)CCC(C73)(C2CCC3(C)C(C)(C4C(O)C7)CCC4C(CCC=C(C)C)(C)OC(C6O)OC(C(O)C6O)COC(O5)C(O)C(O)C(CO)5)C)O)CO
CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
CH$LINK: CAS
11021-14-0
CH$LINK: CHEMSPIDER
90374
CH$LINK: PUBCHEM
CID:100018
CH$LINK: INCHIKEY
JDCPEKQWFDWQLI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60911542
AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 767.493900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-016r-3002815933-f5a41cc2ea207ea2d67b
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
295.102000 3317.000000 182
296.105500 386.000000 21
313.112500 1611.000000 88
325.112600 8808.000000 483
326.116000 1009.000000 55
327.117400 240.000000 13
343.123000 585.000000 32
407.366800 3268.000000 179
408.370500 968.000000 53
409.376500 274.000000 15
425.377600 4716.000000 258
426.381100 1363.000000 75
427.142900 186.000000 10
427.385100 250.000000 14
443.388300 1491.000000 82
444.391700 454.000000 25
445.155500 579.000000 32
457.155200 11788.000000 646
458.158200 2066.000000 113
459.160100 549.000000 30
475.165900 2986.000000 164
476.168100 522.000000 29
487.165700 5793.000000 318
488.169300 1089.000000 60
489.170300 273.000000 15
505.176400 1819.000000 100
506.179600 375.000000 21
557.419800 325.000000 18
569.419900 208.000000 11
575.430100 773.000000 42
576.435800 269.000000 15
587.430700 1254.000000 69
588.433900 523.000000 29
605.441800 2714.000000 149
605.943600 262.000000 14
606.445100 1004.000000 55
607.207200 211.000000 12
607.448400 257.000000 14
619.208400 6556.000000 359
620.211500 1519.000000 83
621.214000 449.000000 25
623.452100 247.000000 14
625.218700 359.000000 20
637.218400 6140.000000 337
638.222100 1518.000000 83
639.224700 418.000000 23
649.218700 215.000000 12
655.229700 220.000000 12
686.469000 893.000000 49
686.970000 733.000000 40
687.471700 310.000000 17
719.471500 348.000000 19
737.483400 1495.000000 82
738.486500 670.000000 37
739.488800 187.000000 10
749.483300 2357.000000 129
750.486900 1049.000000 57
751.490300 374.000000 20
752.489200 613.000000 34
752.991600 339.000000 19
755.494100 2270.000000 124
756.497500 793.000000 43
757.499800 294.000000 16
767.493900 18226.000000 999
767.996700 1744.000000 96
768.497000 6597.000000 362
768.999600 448.000000 25
769.499800 1941.000000 106
770.503300 353.000000 19
785.505000 343.000000 19
833.515000 1457.000000 80
834.018100 1195.000000 66
834.519700 623.000000 34
835.020700 319.000000 17
848.520100 188.000000 10
881.526300 655.000000 36
882.529100 351.000000 19
899.536700 9397.000000 515
900.540200 3559.000000 195
901.542900 1386.000000 76
902.546700 275.000000 15
911.532700 250.000000 14
914.541200 343.000000 19
915.044500 259.000000 14
915.546900 246.000000 13
917.547300 625.000000 34
918.549900 368.000000 20
923.549200 856.000000 47
924.049300 762.000000 42
924.553100 433.000000 24
925.052700 209.000000 11
929.547500 2161.000000 118
930.549600 898.000000 49
931.554000 349.000000 19
947.557900 2174.000000 119
948.560600 988.000000 54
949.564200 350.000000 19
1061.590900 1955.000000 107
1062.592200 956.000000 52
1063.595700 493.000000 27
1079.600700 7775.000000 426
1080.603700 3446.000000 189
1081.605900 1532.000000 84
1082.609700 326.000000 18
1091.598200 308.000000 17
1209.874000 353.000000 19
1210.880500 268.000000 15
//