MassBank Record: MSBNK-Keio_Univ-KO002563
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
//