MassBank Record: MSBNK-Keio_Univ-KO001641
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
//