MassBank Record: TY000047



 Hirsutine; LC-ESI-ITTOF; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000047
RECORD_TITLE: Hirsutine; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.10.10, modified 2011.05.06)
AUTHORS: Ken Tanaka
LICENSE: CC BY-SA

CH$NAME: Hirsutine CH$NAME: 17,18-Seco-3beta-yohimban-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (E)- CH$NAME: Corynan-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (3beta,16E)- CH$NAME: Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-alpha-(methoxymethylene)-, methyl ester, [2S-[2alpha(E),3beta,12b alpha]]- CH$NAME: Corynantheine,3-Epimer, 18,19-dihydro CH$NAME: (E)-16,17-Didehydro-17-methoxy-17,18-seco-3-beta-yohimban-16-carboxylic acid methyl ester CH$COMPOUND_CLASS: Natural Product; Alkaloid CH$FORMULA: C22H28N2O3 CH$EXACT_MASS: 368.20999 CH$SMILES: COC=C(C(=O)OC)C(C(CC)4)CC([H])(N3C4)c(n1)c(CC3)c(c2)c(ccc2)1 CH$IUPAC: InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1 CH$LINK: CAS 7729-23-9 CH$LINK: NIKKAJI J146.159A CH$LINK: PUBCHEM 3037884
AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 1208.501 AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [M+H]+
PK$SPLASH: splash10-014i-0009000000-c9b3b6173b68f95087f3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 369.2171 181804111 999 370.2195 44348551 244 //