ACCESSION: MSBNK-Keio_Univ-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
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 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
//