MassBank Record: MSBNK-Metabolon-MT000100
ACCESSION: MSBNK-Metabolon-MT000100
RECORD_TITLE: Xanthine; LC-ESI-IT; MS2; m/z: 153.1; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.
CH$NAME: Xanthine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H4N4O2
CH$EXACT_MASS: 152.03343
CH$SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2
CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
CH$LINK: CAS
69-89-6
CH$LINK: HMDB
HMDB00292
CH$LINK: KEGG
C00385
CH$LINK: INCHIKEY
LRFVTYWOQMYALW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4035120
AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 153.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-000i-0900000000-4568a814903ff411923a
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
56.3 0.3 3
71.1 0.2 2
81.2 0.4 4
83.2 0.2 2
86.2 1.6 16
87.2 0.2 2
89.2 0.1 1
93.2 0.8 8
95.2 1.8 18
97.1 0.7 7
100.2 0.4 4
101.2 0.3 3
102.2 0.2 2
106.3 0.3 3
107.1 6.2 62
108.1 0.6 6
109.2 3.8 38
110.1 8.6 86
111.1 1.9 19
117.1 0.1 1
120.0 0.2 2
121.1 23.9 239
122.1 0.7 7
123.1 0.6 6
124.2 0.9 9
125.2 1.5 15
126.2 0.2 2
133.0 0.2 2
133.4 0.2 2
134.2 1.5 15
135.1 46.9 469
136.1 100.0 999
137.1 6.8 68
139.0 0.3 3
152.3 0.3 3
153.0 3.4 34
154.1 5.3 53
155.1 0.4 4
//