ACCESSION: MSBNK-Keio_Univ-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: 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 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.
  62.800 450495.5 5
  77.000 168317.0 2
  77.300 34653.5 1
  77.900 44554.5 1
  79.300 44554.5 1
  80.200 49505.0 1
  88.900 29703.0 1
  93.100 14851.5 1
  99.100 59406.0 1
  100.800 14851.5 1
  104.800 19802.0 1
  106.700 405941.0 4
  108.400 29703.0 1
  111.200 148515.0 2
  112.000 193069.5 2
  117.200 54455.5 1
  119.200 39604.0 1
  121.200 1727724.5 19
  122.100 54455.5 1
  128.200 19802.0 1
  135.200 618812.5 7
  136.100 54455.5 1
  137.300 19802.0 1
  138.100 29703.0 1
  138.900 356436.0 4
  140.600 44554.5 1
  153.300 366337.0 4
  154.100 1049506.0 12
  171.200 90772368.0 999
//