MassBank Record: MSBNK-Keio_Univ-KO003517
ACCESSION: MSBNK-Keio_Univ-KO003517
RECORD_TITLE: Metyrapone; 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 M111
CH$NAME: Metyrapone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H14N2O
CH$EXACT_MASS: 226.11061
CH$SMILES: c(c2)ncc(c2)C(=O)C(C)(C)c(c1)cncc1
CH$IUPAC: InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3
CH$LINK: CAS
54-36-4
CH$LINK: CHEBI
6911
CH$LINK: CHEMPDB MYT
CH$LINK: KEGG
C07205
CH$LINK: NIKKAJI
J1.369B
CH$LINK: PUBCHEM
SID:9414
CH$LINK: INCHIKEY
FJLBFSROUSIWMA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1023314
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 227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0090000000-c89f837f188fa67fb821
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
69.000 198020.0 1
80.600 19802.0 1
83.400 34653.5 1
100.300 24752.5 1
105.100 99010.0 1
106.200 227723.0 1
110.200 316832.0 1
111.900 227723.0 1
120.100 509901.5 1
121.300 3435647.0 2
123.000 222772.5 1
127.100 84158.5 1
128.800 84158.5 1
130.000 34653.5 1
132.600 14851.5 1
134.900 19802.0 1
137.800 14851.5 1
148.900 49505.0 1
154.800 14851.5 1
159.000 94059.5 1
160.100 24752.5 1
162.900 54455.5 1
163.400 69307.0 1
165.300 69307.0 1
167.300 44554.5 1
177.300 99010.0 1
182.900 24752.5 1
184.100 103960.5 1
191.200 158416.0 1
193.100 39604.0 1
195.200 4163370.5 3
209.200 306931.0 1
210.200 618812.5 1
213.300 351485.5 1
227.200 1459382647.5 999
245.200 282178.5 1
397.700 44554.5 1
439.600 24752.5 1
461.300 9901.0 1
//