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MassBank Record: MSBNK-RIKEN_ReSpect-PS003503

4-Amino-2-hydroxy-5-methylpyrimidine Hydrochloride, 5-Methylcytosine hydrochloride; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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