MassBank Record: MSBNK-RIKEN_ReSpect-PS025203
ACCESSION: MSBNK-RIKEN_ReSpect-PS025203
RECORD_TITLE: 6-Oxopurine, Sarcine, HX, Sarkine, Hypoxanthine enol, 6-Hydroxypurine, Sarkin, Hypoxanthine; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, H9377.
COMMENT: PRIMe compound in-house ID 252
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).
CH$NAME: 6-Oxopurine
CH$NAME: Sarcine
CH$NAME: HX
CH$NAME: Sarkine
CH$NAME: Hypoxanthine enol
CH$NAME: 6-Hydroxypurine
CH$NAME: Sarkin
CH$NAME: Hypoxanthine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Hypoxanthine
CH$FORMULA: C5H4N4O
CH$EXACT_MASS: 136.114
CH$SMILES: C1=NC2=C(N1)C(=O)N=CN2
CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
CH$LINK: CAS
68-94-0
CH$LINK: KEGG
C00262
CH$LINK: PUBCHEM
CID:790
CH$LINK: INCHIKEY
FDGQSTZJBFJUBT-UHFFFAOYSA-N
AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 137.11
PK$SPLASH: splash10-000i-2900000000-840bdfa04f3cfb1cb4d7
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
28.0 4792.0 62
54.0 5503.0 71
55.0 17391.0 225
82.0 10330.0 134
92.0 2605.0 34
93.0 5379.0 70
94.0 13198.0 171
109.0 10702.0 138
110.0 38412.0 496
118.0 7221.0 93
119.0 26316.0 340
120.0 2662.0 34
133.0 3099.0 40
134.0 4812.0 62
135.0 17831.0 230
136.0 49494.0 640
137.0 77298.0 999
138.0 4234.0 55
//