ACCESSION: MSBNK-MSSJ-MSJ00024
RECORD_TITLE: Tetrahydroalstonine; APCI-ITTOF; MS2; [M+H]+
DATE: 2016.01.19 (Created 2014.07.23)
AUTHORS: CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_14 MS2 data

CH$NAME: Tetrahydroalstonine
CH$COMPOUND_CLASS: Natural Product; Alkaloids
CH$FORMULA: C₂₁H₂₄N₂O₃
CH$EXACT_MASS: 352.17869
CH$SMILES: C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
CH$IUPAC: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1
CH$LINK: CHEMSPIDER 65280
CH$LINK: PUBCHEM CID:72340
CH$LINK: INCHIKEY GRTOGORTSDXSFK-DLLGKBFGSA-N

AC$INSTRUMENT: LCMS-IT-TOF (Shimadzu)
AC$INSTRUMENT_TYPE: APCI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 %
AC$MASS_SPECTROMETRY: IONIZATION APCI

MS$FOCUSED_ION: PRECURSOR_M/Z 353.18706
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01vo-0984000000-359a9e7236f2efef5870
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  144.0784 611956 999
  178.0866 79446 130
  190.0858 30785 50
  210.1124 307681 502
  222.1124 343415 561
  321.1594 95257 156
  353.1858 255194 417
//