MassBank Record: MSBNK-Keio_Univ-KO002562
ACCESSION: MSBNK-Keio_Univ-KO002562
RECORD_TITLE: Castanospermine; LC-ESI-QQ; MS2; CE:10 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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 190
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-3900000000-75396d0a5940c9e29a57
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
50.100 3420795.5 208
54.300 148515.0 9
68.100 2158418.0 132
71.100 39604.0 2
73.900 29703.0 2
75.800 34653.5 2
82.200 4163370.5 254
83.300 29703.0 2
85.400 39604.0 2
86.100 54455.5 3
88.200 14851.5 1
90.300 188119.0 11
94.100 24752.5 2
95.000 49505.0 3
98.200 39604.0 2
99.800 128713.0 8
100.900 133663.5 8
104.100 351485.5 21
105.400 9901.0 1
108.400 118812.0 7
112.400 49505.0 3
112.900 158416.0 10
117.100 54455.5 3
118.200 138614.0 8
122.200 108911.0 7
124.100 14851.5 1
125.900 44554.5 3
127.100 49505.0 3
128.900 29703.0 2
130.000 108911.0 7
134.200 44554.5 3
135.700 54455.5 3
137.000 163366.5 10
140.100 579208.5 35
141.200 292079.5 18
155.100 1242575.5 76
158.000 490099.5 30
172.000 361386.5 22
173.200 3618815.5 221
190.200 16391105.5 999
191.700 34653.5 2
//