MassBank Record: MSBNK-Keio_Univ-KO002564
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
//