MassBank Record: MSBNK-Keio_Univ-KO002566
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
//
system version 2.2.6-SNAPSHOT