MassBank Record: MSBNK-Keio_Univ-KO003767
ACCESSION: MSBNK-Keio_Univ-KO003767
RECORD_TITLE: Propylthiouracil; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 171
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-1900000000-b867c06c7c74b627274c
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
41.300 217822.0 10
42.300 44554.5 2
43.300 108911.0 5
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171.200 22054477.5 999
//