ACCESSION: MSBNK-Keio_Univ-KO002564
RECORD_TITLE: Castanospermine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-02ms-9800000000-e528e43709795f6c7798
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  43.000 89109.0 147
  44.800 9901.0 16
  50.100 103960.5 172
  55.000 44554.5 74
  57.000 69307.0 115
  58.000 29703.0 49
  67.300 212871.5 352
  68.100 69307.0 115
  69.100 311881.5 516
  69.700 99010.0 164
  70.900 173267.5 287
  72.000 356436.0 590
  79.700 69307.0 115
  81.000 153465.5 254
  83.000 89109.0 147
  84.000 54455.5 90
  85.300 113861.5 188
  86.000 495050.0 819
  89.700 29703.0 49
  91.000 44554.5 74
  93.100 54455.5 90
  95.100 277228.0 459
  96.800 54455.5 90
  97.900 356436.0 590
  99.300 59406.0 98
  99.900 133663.5 221
  101.000 59406.0 98
  104.300 94059.5 156
  105.900 34653.5 57
  106.100 44554.5 74
  107.900 158416.0 262
  109.200 193069.5 319
  110.100 128713.0 213
  112.100 559406.5 925
  113.100 59406.0 98
  115.300 29703.0 49
  118.500 59406.0 98
  120.500 19802.0 33
  122.900 24752.5 41
  125.800 54455.5 90
  136.000 415842.0 688
  141.100 108911.0 180
  154.300 445545.0 737
  157.800 29703.0 49
  172.400 603961.0 999
  190.000 178218.0 295
//