ACCESSION: MSBNK-Keio_Univ-KO002566
RECORD_TITLE: Castanospermine; LC-ESI-QQ; MS2; CE:50 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
CH$LINK: INCHIKEY JDVVGAQPNNXQDW-TVNFTVLESA-N

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 190
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00lr-9000000000-1798e7ef1f3d1099d86d
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  40.800 14851.5 115
  42.300 34653.5 269
  43.900 59406.0 461
  54.800 24752.5 192
  57.000 44554.5 346
  57.900 34653.5 269
  67.100 113861.5 884
  68.100 59406.0 461
  70.200 59406.0 461
  75.500 44554.5 346
  78.600 69307.0 538
  80.000 74257.5 576
  81.200 29703.0 231
  83.900 128713.0 999
  86.000 49505.0 384
  86.500 14851.5 115
  99.700 24752.5 192
  112.200 64356.5 500
//