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MassBank Record: MSBNK-Keio_Univ-KO002563

Castanospermine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Keio_Univ-KO002563
RECORD_TITLE: Castanospermine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-006x-2900000000-079bdf1716f2d906311b
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  36.200 64356.5 16
  50.000 1252476.5 305
  55.000 34653.5 8
  57.100 29703.0 7
  67.200 54455.5 13
  68.800 64356.5 16
  69.900 19802.0 5
  70.900 113861.5 28
  72.100 153465.5 37
  79.900 24752.5 6
  80.700 128713.0 31
  83.500 113861.5 28
  85.100 89109.0 22
  86.100 183168.5 45
  89.900 103960.5 25
  93.300 29703.0 7
  95.000 519802.5 127
  97.200 34653.5 8
  98.100 148515.0 36
  98.900 217822.0 53
  100.800 69307.0 17
  104.100 232673.5 57
  108.300 84158.5 21
  109.200 341584.5 83
  111.000 64356.5 16
  112.800 143564.5 35
  115.900 29703.0 7
  119.300 103960.5 25
  122.200 34653.5 8
  123.200 54455.5 13
  127.000 173267.5 42
  130.300 54455.5 13
  135.900 272277.5 66
  137.400 247525.0 60
  140.200 163366.5 40
  141.100 524753.0 128
  154.000 450495.5 110
  155.200 470297.5 115
  158.200 138614.0 34
  172.300 2569309.5 626
  173.200 252475.5 62
  190.200 4099014.0 999
//

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