ACCESSION: MSBNK-Keio_Univ-KO001641
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

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

PK$SPLASH: splash10-014i-0900000000-f857bb6ee86a6e7b0ab3
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.800 173267.5 1
  87.100 89109.0 1
  97.200 128713.0 1
  124.900 356436.0 3
  133.000 84158.5 1
  135.000 44554.5 1
  151.400 24752.5 1
  168.600 6816838.5 53
  169.200 129455575.0 999
//