MassBank Record: MSBNK-Keio_Univ-KO003520
ACCESSION: MSBNK-Keio_Univ-KO003520
RECORD_TITLE: Metyrapone; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05fr-0900000000-7aca9c1d7ea794878775
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
67.000 29703.0 1
68.800 89109.0 1
72.100 39604.0 1
77.900 143564.5 1
79.100 22420814.5 79
80.200 1049506.0 4
83.100 34653.5 1
91.300 59406.0 1
91.800 623763.0 2
93.100 18108929.0 64
95.100 24752.5 1
96.200 64356.5 1
98.700 44554.5 1
100.700 24752.5 1
103.100 44554.5 1
104.300 133663.5 1
105.500 1767328.5 6
106.100 284183452.5 999
108.100 118812.0 1
110.000 113861.5 1
112.300 39604.0 1
117.100 89109.0 1
118.100 153465.5 1
120.200 270693340.0 952
121.300 176510077.5 620
133.800 44554.5 1
142.000 19802.0 1
156.000 39604.0 1
166.300 99010.0 1
168.400 108911.0 1
169.300 123762.5 1
183.100 6029709.0 21
184.300 1183169.5 4
193.900 24752.5 1
195.300 54455.5 1
197.600 34653.5 1
210.600 24752.5 1
211.300 732674.0 3
227.500 331683.5 1
//