MassBank Record: EA278210



 Ethambutol; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA278210
RECORD_TITLE: Ethambutol; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2782

CH$NAME: Ethambutol CH$NAME: (2S)-2-[2-[[(1S)-1-methylolpropyl]amino]ethylamino]butan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H24N2O2 CH$EXACT_MASS: 204.1838 CH$SMILES: N([C@@H](CC)CO)CCN[C@@H](CC)CO CH$IUPAC: InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 CH$LINK: CAS 74-55-5 CH$LINK: KEGG C06984 CH$LINK: PUBCHEM CID:14052 CH$LINK: INCHIKEY AEUTYOVWOVBAKS-UWVGGRQHSA-N CH$LINK: CHEMSPIDER 13433 CH$LINK: COMPTOX DTXSID8023006
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.012 MS$FOCUSED_ION: PRECURSOR_M/Z 205.1911 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-014i-0900000000-1c5922845499f5b38b9c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.1069 C6H14NO+ 1 116.107 -0.43 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 116.1069 5920.5 999 //

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