ACCESSION: MSBNK-Keio_Univ-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: 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 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.
  57.100 24752.5 1
  58.200 27613889.0 999
  64.600 14851.5 1
  67.000 49505.0 2
  69.300 29703.0 1
  78.800 64356.5 2
  80.900 14851.5 1
  94.700 44554.5 2
  96.800 39604.0 1
  106.800 59406.0 2
  108.900 29703.0 1
  123.100 24752.5 1
  125.100 99010.0 4
  135.100 311881.5 11
  169.200 262376.5 9
//