MassBank Record: MSBNK-Keio_Univ-KO002723
ACCESSION: MSBNK-Keio_Univ-KO002723
RECORD_TITLE: 5-Methylthioadenosine; 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 D067
CH$NAME: 5'-Deoxy-5'-Methylthioadenosine
CH$NAME: 5'-Deoxy-5'-(methylthio)adenosine
CH$NAME: MTA
CH$NAME: 5-Methylthioadenosine
CH$NAME: Thiomethyladenosine
CH$NAME: S-Methyl-5'-thioadenosine
CH$NAME: Methylthioadenosine
CH$NAME: 5'-Methylthioadenosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H15N5O3S
CH$EXACT_MASS: 297.08956
CH$SMILES: CSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
CH$LINK: CAS
2457-80-9
CH$LINK: CHEBI
17509
CH$LINK: KEGG
C00170
CH$LINK: NIKKAJI
J22.737D
CH$LINK: PUBCHEM
SID:3470
CH$LINK: INCHIKEY
WUUGFSXJNOTRMR-IOSLPCCCSA-N
CH$LINK: COMPTOX
DTXSID20179308
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 298
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0900000000-f3443ca133811f52c5d7
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
49.000 69307.0 1
50.100 311881.5 1
57.100 163366.5 1
61.000 13168330.0 31
62.900 79208.0 1
67.900 34653.5 1
69.200 1306932.0 3
70.800 217822.0 1
71.900 54455.5 1
72.300 79208.0 1
75.200 8232681.5 19
77.000 59406.0 1
79.100 69307.0 1
82.900 19802.0 1
84.800 84158.5 1
87.000 495050.0 1
88.900 128713.0 1
90.100 34653.5 1
90.800 79208.0 1
91.300 19802.0 1
93.800 79208.0 1
97.100 10930704.0 25
98.800 79208.0 1
101.400 89109.0 1
103.000 4450499.5 10
104.800 34653.5 1
107.000 524753.0 1
109.300 24752.5 1
111.100 183168.5 1
115.000 688119.5 2
117.500 207921.0 1
118.500 74257.5 1
119.100 613862.0 1
123.400 34653.5 1
125.900 14851.5 1
127.100 267327.0 1
128.900 54455.5 1
134.100 34653.5 1
135.100 133663.5 1
136.100 430896470.5 999
144.600 242574.5 1
145.200 6282184.5 15
146.000 331683.5 1
148.800 64356.5 1
150.100 103960.5 1
151.000 158416.0 1
152.100 69307.0 1
154.000 24752.5 1
160.100 9901.0 1
162.200 99010.0 1
163.400 2287131.0 5
174.000 14851.5 1
175.500 24752.5 1
178.200 118812.0 1
182.100 277228.0 1
190.200 44554.5 1
199.000 29703.0 1
202.600 24752.5 1
207.200 19802.0 1
217.300 24752.5 1
234.400 29703.0 1
238.100 227723.0 1
249.100 14851.5 1
280.100 39604.0 1
298.500 470297.5 1
//
system version 2.2.8-SNAPSHOT