MassBank Record: MSBNK-Keio_Univ-KO003465
ACCESSION: MSBNK-Keio_Univ-KO003465
RECORD_TITLE: 1-Methyladenine; LC-ESI-QQ; MS2; CE:40 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 M074
CH$NAME: 1-Methyladenine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H7N5
CH$EXACT_MASS: 149.07015
CH$SMILES: CN1C=NC2=C(C1=N)NC=N2
CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)
CH$LINK: CAS
5142-22-3
CH$LINK: CHEBI
18083
CH$LINK: KEGG
C02216
CH$LINK: NIKKAJI
J80.960H
CH$LINK: PUBCHEM
CID:135398646
CH$LINK: INCHIKEY
SATCOUWSAZBIJO-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 150
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-6900000000-6f6985a4886e8c196b8b
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
32.000 148515.0 19
41.100 34653.5 5
42.200 762377.0 100
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51.700 29703.0 4
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61.400 19802.0 3
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68.300 69307.0 9
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72.100 34653.5 5
72.800 39604.0 5
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81.000 717822.5 94
82.200 4277232.0 560
91.900 3722776.0 488
93.100 346535.0 45
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96.100 500000.5 66
96.400 133663.5 18
105.100 39604.0 5
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106.900 282178.5 37
108.100 3227726.0 423
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119.300 5158421.0 676
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133.200 1980200.0 259
133.900 158416.0 21
135.200 1529704.5 200
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148.100 123762.5 16
150.200 3386142.0 444
151.100 29703.0 4
//
system version 2.2.8-SNAPSHOT