MassBank Record: MSBNK-Keio_Univ-KO002731
ACCESSION: MSBNK-Keio_Univ-KO002731
RECORD_TITLE: Desthiobiotin; 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 D075
CH$NAME: Desthiobiotin
CH$NAME: Dethiobiotin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H18N2O3
CH$EXACT_MASS: 214.13174
CH$SMILES: OC(=O)CCCCCC(N1)C(C)NC(=O)1
CH$IUPAC: InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)
CH$LINK: CAS
533-48-2
CH$LINK: CHEBI
16691
CH$LINK: KEGG
C01909
CH$LINK: NIKKAJI
J9.406D
CH$LINK: PUBCHEM
SID:5017
CH$LINK: INCHIKEY
AUTOLBMXDDTRRT-UHFFFAOYSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-9210000000-19379c4f32e0a1b24b4e
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
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76.100 72262448.5 999
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120.800 49505.0 1
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136.700 24752.5 1
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197.400 1227724.0 17
198.400 14975262.5 207
200.900 19802.0 1
215.100 10386149.0 144
//
system version 2.2.6-SNAPSHOT