MassBank Record: MSBNK-Keio_Univ-KO003519
ACCESSION: MSBNK-Keio_Univ-KO003519
RECORD_TITLE: Metyrapone; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0900000000-419dc733a49ddd749433
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
66.800 19802.0 1
69.000 103960.5 1
72.100 69307.0 1
79.100 3955449.5 6
80.200 173267.5 1
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104.100 44554.5 1
105.500 762377.0 1
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107.200 74257.5 1
108.100 143564.5 1
109.900 183168.5 1
112.300 148515.0 1
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120.200 104599114.5 163
121.300 642426385.0 999
122.800 34653.5 1
134.100 19802.0 1
148.300 44554.5 1
150.400 19802.0 1
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157.900 14851.5 1
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182.100 123762.5 1
183.300 2955448.5 5
184.300 9242583.5 14
185.200 14851.5 1
199.400 608911.5 1
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225.600 34653.5 1
227.200 39514891.0 61
//
system version 2.2.8-SNAPSHOT