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MassBank Record: TY000056

Hirsutine; LC-ESI-ITTOF; MS; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000056
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: CC[C@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34
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
CH$LINK: INCHIKEY NMLUOJBSAYAYEM-AZQGJTAVSA-N

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 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 1201.099 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-016r-0009400000-375e92d42ef304e1e967
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  367.2021 6273272 999
  368.2051 1570574 250
  427.2224 3116580 496
  428.2241 827423 132
//

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