MassBank Record: MSBNK-Keio_Univ-KO003518
ACCESSION: MSBNK-Keio_Univ-KO003518
RECORD_TITLE: Metyrapone; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0390000000-26267f0728adaecc8890
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
69.200 168317.0 1
79.300 153465.5 1
92.100 44554.5 1
93.100 168317.0 1
99.000 89109.0 1
99.800 24752.5 1
105.100 89109.0 1
106.000 4277232.0 6
107.900 113861.5 1
110.100 391089.5 1
112.200 267327.0 1
115.000 24752.5 1
118.400 19802.0 1
120.200 14153479.5 21
121.300 266000266.0 396
123.100 143564.5 1
128.100 29703.0 1
137.100 24752.5 1
141.300 29703.0 1
146.300 24752.5 1
149.100 19802.0 1
157.200 34653.5 1
159.200 34653.5 1
165.200 89109.0 1
169.000 14851.5 1
176.900 59406.0 1
179.900 9901.0 1
182.100 29703.0 1
183.100 198020.0 1
184.400 4950500.0 7
192.300 29703.0 1
192.700 69307.0 1
195.200 237624.0 1
198.400 54455.5 1
199.500 1099011.0 2
209.500 44554.5 1
212.300 163366.5 1
212.600 29703.0 1
225.000 29703.0 1
225.900 39604.0 1
227.200 671713543.0 999
228.000 29703.0 1
433.800 9901.0 1
//