MassBank Record: KO001642

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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: KO001642
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: 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: NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 169
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-066r-7900000000-e5e5c265147935fdd8d2
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.0 1.62574E7 881.0
  70.9 39604.0 2.0
  81.3 29703.0 2.0
  87.3 113862.0 6.0
  97.3 69307.0 4.0
  107.3 29703.0 2.0
  115.1 44554.5 2.0
  124.9 603961.0 33.0
  127.5 39604.0 2.0
  132.7 29703.0 2.0
  135.2 262376.0 14.0
  140.8 39604.0 2.0
  154.1 29703.0 2.0
  169.1 1.84357E7 999.0
//