MassBank Record: EA285104



 Albuterol; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA285104
RECORD_TITLE: Albuterol; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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 2851

CH$NAME: Albuterol CH$NAME: Salbutamol CH$NAME: 4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-methylol-phenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H21NO3 CH$EXACT_MASS: 239.1521 CH$SMILES: OCc1cc(ccc1O)C(O)CNC(C)(C)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: CHEBI 2549 CH$LINK: KEGG D02147 CH$LINK: PUBCHEM CID:2083 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1999
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 7500 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 2.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 240.1602 MS$FOCUSED_ION: PRECURSOR_M/Z 240.1594 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: splash10-0002-0900000000-064806e46a30b7dd760b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0699 C4H9+ 1 57.0699 0.41 91.0538 C7H7+ 1 91.0542 -4.91 103.0538 C8H7+ 1 103.0542 -4.24 106.0653 C7H8N+ 1 106.0651 1.93 120.0809 C8H10N+ 1 120.0808 1.37 121.0649 C8H9O+ 1 121.0648 0.65 130.0651 C9H8N+ 1 130.0651 -0.58 131.0488 C9H7O+ 1 131.0491 -2.38 133.0521 C8H7NO+ 1 133.0522 -1.09 136.0759 C8H10NO+ 1 136.0757 1.25 148.0758 C9H10NO+ 1 148.0757 1.01 166.0864 C9H12NO2+ 1 166.0863 0.75 222.1494 C13H20NO2+ 1 222.1489 2.32 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 57.0699 44160.1 9 91.0538 11873.9 2 103.0538 10540.8 2 106.0653 11703.4 2 120.0809 51933.3 11 121.0649 84371.3 18 130.0651 108152.9 23 131.0488 13589.4 2 133.0521 90911.1 19 136.0759 26537.7 5 148.0758 4575423.6 999 166.0864 355372.1 77 222.1494 185696.2 40 //