MassBank Record: KO001643

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Propylthiouracil; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001643
RECORD_TITLE: Propylthiouracil; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0a4i-9000000000-927304e1ff32407a8d18
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.1 24752.5 1.0
  58.2 2.76139E7 999.0
  64.6 14851.5 1.0
  67.0 49505.0 2.0
  69.3 29703.0 1.0
  78.8 64356.5 2.0
  80.9 14851.5 1.0
  94.7 44554.5 2.0
  96.8 39604.0 1.0
  106.8 59406.0 2.0
  108.9 29703.0 1.0
  123.1 24752.5 1.0
  125.1 99010.0 4.0
  135.1 311882.0 11.0
  169.2 262376.0 9.0
//