MassBank Record: KO003763

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Propylthiouracil; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO003763
RECORD_TITLE: Propylthiouracil; LC-ESI-QQ; MS2; CE:10 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: COMPTOX DTXSID5021209
CH$LINK: INCHIKEY KNAHARQHSZJURB-UHFFFAOYSA-N
CH$LINK: KEGG C07569
CH$LINK: NIKKAJI J1.363C
CH$LINK: PUBCHEM SID:9772

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 10 V

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

PK$SPLASH: splash10-00di-0900000000-9ee3b1971c716e9a4dc1
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  62.8 450496.0 5.0
  77.0 168317.0 2.0
  77.3 34653.5 1.0
  77.9 44554.5 1.0
  79.3 44554.5 1.0
  80.2 49505.0 1.0
  88.9 29703.0 1.0
  93.1 14851.5 1.0
  99.1 59406.0 1.0
  100.8 14851.5 1.0
  104.8 19802.0 1.0
  106.7 405941.0 4.0
  108.4 29703.0 1.0
  111.2 148515.0 2.0
  112.0 193070.0 2.0
  117.2 54455.5 1.0
  119.2 39604.0 1.0
  121.2 1727720.0 19.0
  122.1 54455.5 1.0
  128.2 19802.0 1.0
  135.2 618812.0 7.0
  136.1 54455.5 1.0
  137.3 19802.0 1.0
  138.1 29703.0 1.0
  138.9 356436.0 4.0
  140.6 44554.5 1.0
  153.3 366337.0 4.0
  154.1 1049510.0 12.0
  171.2 9.07724E7 999.0
//