MassBank Record: KO009103

Home Search Record Index Data Privacy Imprint

Desthiobiotin; LC-ESI-IT; MS2; m/z: 215; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO009103
RECORD_TITLE: Desthiobiotin; LC-ESI-IT; MS2; m/z: 215; [M+H]+
DATE: 2012.10.22 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$IUPAC: InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
CH$LINK: CAS 533-48-2
CH$LINK: CHEBI 16691
CH$LINK: COMPTOX DTXSID50876136
CH$LINK: INCHIKEY AUTOLBMXDDTRRT-JGVFFNPUSA-N
CH$LINK: KEGG C01909
CH$LINK: NIKKAJI J9.406D
CH$LINK: PUBCHEM SID:5017

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0002-0900000000-2f9eaf52d9aa20dfeb5d
PK$ANNOTATION: 197.1 1 1 C10H17N2O2 197.129
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  77.2 42.310001373291016 1.0
  80.2 96.58999633789062 1.0
  89.2 1217.699951171875 1.0
  91.1 374.2099914550781 1.0
  93.2 106.9800033569336 1.0
  95.2 78.91000366210938 1.0
  96.2 263.3399963378906 1.0
  97.0 311.9700012207031 1.0
  98.2 1235.5699462890625 1.0
  99.1 558.9099731445312 1.0
  109.1 434.3599853515625 1.0
  111.1 3166.340087890625 1.0
  113.1 57.65999984741211 1.0
  119.1 99.04000091552734 1.0
  123.2 655.0399780273438 1.0
  125.8 113.45999908447266 1.0
  127.2 2607.93994140625 1.0
  136.2 2565.159912109375 1.0
  137.1 758.5800170898438 1.0
  140.2 590.0499877929688 1.0
  141.0 4182.39013671875 2.0
  142.0 932.5999755859375 1.0
  144.1 105.02999877929688 1.0
  151.0 571.4099731445312 1.0
  153.0 652.6799926757812 1.0
  154.1 3414.64990234375 2.0
  157.0 417.2300109863281 1.0
  158.0 11072.0 5.0
  159.0 2313.25 1.0
  160.0 124.54000091552734 1.0
  161.2 232.72999572753906 1.0
  169.2 275.3299865722656 1.0
  172.0 315.260009765625 1.0
  173.1 447.3800048828125 1.0
  174.9 267.57000732421875 1.0
  179.1 30141.80078125 13.0
  183.1 522.5900268554688 1.0
  196.1 375.5799865722656 1.0
  197.1 2235630.0 999.0
  197.9 613.1599731445312 1.0
  198.9 629.25 1.0
  201.1 376.5299987792969 1.0
  215.2 8554.900390625 4.0
  216.1 85.2699966430664 1.0
  229.2 104.87000274658203 1.0
  232.1 237.47999572753906 1.0
  233.3 286.0199890136719 1.0
  259.8 122.0199966430664 1.0
//