MassBank Record: KO003345

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4-Methyl-5-thiazoleethanol; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO003345
RECORD_TITLE: 4-Methyl-5-thiazoleethanol; 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 M013

CH$NAME: 4-Methyl-5-thiazoleethanol
CH$NAME: 4-Methyl-5-(2'-hydroxyethyl)-thiazole
CH$NAME: 5-(2-Hydroxyethyl)-4-methylthiazole
CH$NAME: 4-Methyl-5-(2-hydroxyethyl)-thiazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H9NOS
CH$EXACT_MASS: 143.04048
CH$SMILES: OCCc(s1)c(C)nc1
CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
CH$LINK: CAS 137-00-8
CH$LINK: CHEBI 17957
CH$LINK: COMPTOX DTXSID3044382
CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N
CH$LINK: KEGG C04294
CH$LINK: NIKKAJI J5.626J
CH$LINK: PUBCHEM SID:6954

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$FOCUSED_ION: PRECURSOR_M/Z 144
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-3900000000-f44ad5d4a3225d9b0bcc
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  39.1 69307.0 1.0
  41.1 49505.0 1.0
  42.2 440594.0 5.0
  45.2 341584.0 4.0
  47.1 69307.0 1.0
  53.2 376238.0 4.0
  54.2 183168.0 2.0
  55.1 1727720.0 19.0
  59.1 1163370.0 13.0
  61.1 74257.5 1.0
  61.9 69307.0 1.0
  65.1 5391090.0 60.0
  66.2 178218.0 2.0
  66.8 262376.0 3.0
  68.2 613862.0 7.0
  69.3 1247530.0 14.0
  70.0 455446.0 5.0
  70.9 1.02228E7 113.0
  71.9 7193080.0 80.0
  72.9 589110.0 7.0
  77.9 480198.0 5.0
  79.3 198020.0 2.0
  80.0 9376250.0 104.0
  81.2 1143570.0 13.0
  82.2 381188.0 4.0
  83.9 569308.0 6.0
  85.1 5707930.0 63.0
  86.2 5475250.0 61.0
  87.0 306931.0 3.0
  90.9 14851.5 1.0
  92.8 39604.0 1.0
  95.1 99010.0 1.0
  96.1 940595.0 10.0
  97.2 1247530.0 14.0
  98.0 2519800.0 28.0
  98.9 3500000.0 39.0
  99.7 64356.5 1.0
  110.8 108911.0 1.0
  112.2 5.23466E7 580.0
  113.2 9.0198096E7 999.0
  114.4 658416.0 7.0
  126.2 7831690.0 87.0
  144.1 1207920.0 13.0
//