MassBank Record: MSBNK-Fiocruz-FIO00232
ACCESSION: MSBNK-Fiocruz-FIO00232
RECORD_TITLE: Santonin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 2013.03.13)
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] CB081_Santonin_pos_30eV_CB000033.txt
CH$NAME: Santonin
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C15H18O3
CH$EXACT_MASS: 246.12559
CH$SMILES: O=C(C=3)C(C)=C([C@](C)(C3)2)[C@]([H])(O1)[C@]([H])(CC2)C(C)C(=O)1
CH$IUPAC: InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
CH$LINK: CAS
481-06-1
CH$LINK: CHEBI
16363
CH$LINK: KEGG
C02206
CH$LINK: KNAPSACK
C00003364
CH$LINK: NIKKAJI
J6.172G
CH$LINK: PUBCHEM 5274
CH$LINK: INCHIKEY
XJHDMGJURBVLLE-BOCCBSBMSA-N
CH$LINK: COMPTOX
DTXSID7045312
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 30 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$FOCUSED_ION: BASE_PEAK 173.096100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0900000000-cc875713ab75200e76a3
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
117.070100 886.000000 14
121.101300 754.000000 12
131.085700 1488.000000 23
135.080700 29219.000000 452
136.084200 2537.000000 39
143.085600 684.000000 11
145.101400 15237.000000 236
146.104800 1702.000000 26
149.096300 7410.000000 115
150.099700 786.000000 12
155.085800 6364.000000 98
156.089300 674.000000 10
158.072800 16084.000000 249
159.079500 5190.000000 80
160.086700 1191.000000 18
161.096200 6122.000000 95
162.099700 730.000000 11
171.080400 705.000000 11
172.088000 2592.000000 40
173.096100 64625.000000 999
174.100800 8092.000000 125
175.106100 703.000000 11
186.104000 3470.000000 54
187.109800 692.000000 11
201.127300 5664.000000 88
202.130900 791.000000 12
//
system version 2.2.8-SNAPSHOT