MassBank Record: MSBNK-Keio_Univ-KO003763
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
//