MassBank Record: KO002565



 Castanospermine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002565
RECORD_TITLE: Castanospermine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C043

CH$NAME: Castanospermine CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H15NO4 CH$EXACT_MASS: 189.10011 CH$SMILES: O[C@@H](C1)[C@@H](O)[C@H](O)[C@@H]([C@@H](O)2)N(CC2)1 CH$IUPAC: InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 CH$LINK: CAS 79831-76-8 CH$LINK: KEGG C02256 CH$LINK: NIKKAJI J52.984B CH$LINK: PUBCHEM SID:5318
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 190 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-030r-9200000000-8d9a667a9121223e0f3e PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 40.700 29703.0 80 43.800 113861.5 306 45.000 24752.5 67 55.100 54455.5 147 56.000 29703.0 80 57.300 103960.5 280 58.100 64356.5 173 65.100 14851.5 40 67.000 158416.0 426 67.900 118812.0 320 69.200 252475.5 679 69.900 113861.5 306 71.100 148515.0 400 72.100 133663.5 360 72.300 19802.0 53 80.200 158416.0 426 80.900 138614.0 373 81.600 39604.0 107 82.400 49505.0 133 84.300 178218.0 480 84.800 34653.5 93 85.900 173267.5 466 87.200 24752.5 67 93.000 19802.0 53 94.000 49505.0 133 95.200 108911.0 293 97.700 29703.0 80 98.000 69307.0 186 100.300 64356.5 173 105.700 34653.5 93 106.300 24752.5 67 108.100 49505.0 133 112.400 371287.5 999 117.900 29703.0 80 136.100 118812.0 320 153.300 39604.0 107 157.400 29703.0 80 //