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MassBank Record: KO003764

Propylthiouracil; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO003764
RECORD_TITLE: Propylthiouracil; LC-ESI-QQ; MS2; CE:20 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 P055

CH$NAME: Propylthiouracil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H10N2OS
CH$EXACT_MASS: 170.05138
CH$SMILES: CCCC(=C1)NC(=S)NC(=O)1
CH$IUPAC: InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
CH$LINK: CAS 51-52-5
CH$LINK: KEGG C07569
CH$LINK: NIKKAJI J1.363C
CH$LINK: PUBCHEM SID:9772
CH$LINK: INCHIKEY KNAHARQHSZJURB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021209

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 171
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-7d9cf3791e4e7800916d
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  63.000 648515.5 18
  67.000 24752.5 1
  68.800 74257.5 2
  70.000 188119.0 5
  72.100 193069.5 5
  74.200 39604.0 1
  77.100 480198.5 13
  80.600 54455.5 1
  82.100 49505.0 1
  83.300 89109.0 2
  84.200 143564.5 4
  84.900 79208.0 2
  85.900 94059.5 3
  86.800 14851.5 1
  89.200 336634.0 9
  93.100 59406.0 2
  95.000 158416.0 4
  96.400 24752.5 1
  97.200 64356.5 2
  98.000 39604.0 1
  110.200 49505.0 1
  111.600 89109.0 2
  112.100 5490104.5 149
  120.300 24752.5 1
  121.300 29703.0 1
  125.900 79208.0 2
  128.900 529703.5 14
  135.200 202970.5 6
  136.200 59406.0 2
  137.300 217822.0 6
  139.300 44554.5 1
  142.000 34653.5 1
  142.900 163366.5 4
  143.400 29703.0 1
  153.400 237624.0 6
  154.000 8183176.5 222
  171.200 36792116.0 999
  205.000 49505.0 1
//

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