MassBank Record: EA285105



 Albuterol; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA285105
RECORD_TITLE: Albuterol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-0002-0900000000-6acca58ec4a7b6892bb1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0178 C3H3O+ 1 55.0178 -0.75 57.0698 C4H9+ 1 57.0699 -0.64 68.0494 C4H6N+ 1 68.0495 -1.11 77.0383 C6H5+ 1 77.0386 -3.2 79.0543 C6H7+ 1 79.0542 0.8 80.0495 C5H6N+ 1 80.0495 0.3 91.0543 C7H7+ 1 91.0542 1.14 93.0699 C7H9+ 1 93.0699 0.47 94.0652 C6H8N+ 1 94.0651 1.11 103.0543 C8H7+ 1 103.0542 0.91 106.0652 C7H8N+ 1 106.0651 0.32 107.0486 C7H7O+ 1 107.0491 -4.78 118.0651 C8H8N+ 1 118.0651 -0.13 119.049 C8H7O+ 1 119.0491 -0.77 120.0809 C8H10N+ 1 120.0808 0.78 121.0649 C8H9O+ 1 121.0648 0.73 130.0652 C9H8N+ 1 130.0651 0.34 131.0495 C9H7O+ 1 131.0491 2.43 133.0523 C8H7NO+ 1 133.0522 0.34 135.0674 C8H9NO+ 1 135.0679 -3.37 136.0758 C8H10NO+ 1 136.0757 0.88 148.0758 C9H10NO+ 1 148.0757 0.81 166.0861 C9H12NO2+ 1 166.0863 -1.11 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 55.0178 9157.4 2 57.0698 58320.9 17 68.0494 6682.9 1 77.0383 8204.9 2 79.0543 51280.5 15 80.0495 25474.2 7 91.0543 46158.9 13 93.0699 45279.3 13 94.0652 13804.4 4 103.0543 42272.4 12 106.0652 38382.6 11 107.0486 7894.8 2 118.0651 38546.3 11 119.049 20533.5 6 120.0809 195800.2 58 121.0649 307573.3 91 130.0652 297077.2 88 131.0495 38115.8 11 133.0523 235099.3 69 135.0674 8276.2 2 136.0758 50276 14 148.0758 3368295.6 999 166.0861 33337 9 //