ACCESSION: MSBNK-Fiocruz-FIO00101
RECORD_TITLE: Ginsenoside-Rb2; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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] CB037_Ginsenoside-Rb2_pos_20eV_000003.txt
CH$NAME: Ginsenoside-Rb2
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C53H90O22
CH$EXACT_MASS: 1078.59237
CH$SMILES: CC(C)(C1OC(O7)C(OC(C8O)OC(CO)C(C8O)O)C(C(C7CO)O)O)C(C2)C(C(C6)C(C(C(C6O)3)(CCC3C(CCC=C(C)C)(C)OC(O4)C(C(C(C4COC(O5)C(C(O)C(O)C5)O)O)O)O)C)(C)C2)(C)CC1
CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
CH$LINK: CAS
11021-13-9
CH$LINK: CHEMSPIDER
382455
CH$LINK: PUBCHEM
CID:432450
CH$LINK: INCHIKEY
NODILNFGTFIURN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00911541
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 457.155300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a6r-0022902100-6fc097296ea9e7dddd6d
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
259.081000 930.000000 41
277.091500 380.000000 17
289.092100 229.000000 10
295.102300 12007.000000 529
296.105500 1407.000000 62
297.107000 307.000000 14
313.112900 2622.000000 116
314.116100 386.000000 17
325.112700 11703.000000 516
326.116500 1532.000000 67
327.117600 349.000000 15
343.122000 290.000000 13
369.315300 365.000000 16
407.367000 6971.000000 307
408.370600 2067.000000 91
409.377600 585.000000 26
421.134100 852.000000 38
425.377700 11164.000000 492
426.381200 3223.000000 142
427.144400 1592.000000 70
427.385300 601.000000 26
428.148600 251.000000 11
439.144000 493.000000 22
443.388400 2756.000000 121
444.391500 849.000000 37
445.155300 361.000000 16
457.155300 22674.000000 999
458.159100 3949.000000 174
459.160600 1012.000000 45
475.165900 3493.000000 154
476.169200 732.000000 32
487.165700 5188.000000 229
488.169100 1077.000000 47
489.171900 269.000000 12
557.420600 469.000000 21
569.420000 501.000000 22
575.430700 807.000000 36
576.434000 307.000000 14
583.187300 273.000000 12
587.430800 2251.000000 99
588.434300 1049.000000 46
589.197300 747.000000 33
605.441700 2749.000000 121
606.445500 1026.000000 45
607.208600 703.000000 31
619.208300 8670.000000 382
620.211700 1941.000000 86
621.214500 646.000000 28
637.218200 2453.000000 108
638.222700 594.000000 26
649.218300 635.000000 28
719.473100 880.000000 39
720.477500 342.000000 15
737.483300 1599.000000 70
738.486400 709.000000 31
749.483400 2197.000000 97
750.486800 950.000000 42
751.490600 293.000000 13
755.494200 1585.000000 70
756.498500 739.000000 33
767.493700 3281.000000 145
768.497900 1344.000000 59
769.500200 487.000000 21
881.526400 637.000000 28
882.529500 308.000000 14
899.536100 1416.000000 62
900.541000 698.000000 31
901.541900 233.000000 10
929.547900 519.000000 23
930.551900 231.000000 10
1061.589400 417.000000 18
1062.589900 281.000000 12
1209.873700 373.000000 16
1210.880800 229.000000 10
//
