MassBank Record: MSBNK-RIKEN_ReSpect-PS003503
ACCESSION: MSBNK-RIKEN_ReSpect-PS003503
RECORD_TITLE: 4-Amino-2-hydroxy-5-methylpyrimidine Hydrochloride, 5-Methylcytosine hydrochloride; 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, M6751.
COMMENT: PRIMe compound in-house ID 35
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$NAME: 4-Amino-2-hydroxy-5-methylpyrimidine Hydrochloride
CH$NAME: 5-Methylcytosine hydrochloride
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Cytosine
CH$FORMULA: C5H7N3O
CH$EXACT_MASS: 125.131
CH$SMILES: CC1=C(NC(=O)N=C1)N
CH$IUPAC: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
CH$LINK: CAS
554-01-8
CH$LINK: KEGG
C02376
CH$LINK: PUBCHEM
CID:65040
CH$LINK: INCHIKEY
LRSASMSXMSNRBT-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50203948
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 126.1
PK$SPLASH: splash10-0a7i-5900000000-b2ce7dce7d88bd8bc4e0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
27.0 1551.0 37
28.0 5259.0 127
53.0 3904.0 94
54.0 11358.0 274
55.0 1679.0 41
56.0 17536.0 423
81.0 10772.0 260
82.0 10323.0 249
83.0 21988.0 531
106.0 1259.0 30
107.0 4908.0 118
108.0 18959.0 458
109.0 37407.0 903
122.0 1284.0 31
123.0 1902.0 46
124.0 3554.0 86
125.0 17742.0 428
126.0 41391.0 999
127.0 2007.0 48
//