MassBank Record: EA285111



 Albuterol; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA285111
RECORD_TITLE: Albuterol; LC-ESI-ITFT; MS2; CE: 60%; 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 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 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 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-c95568abe549433d67e8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0178 C3H3O+ 1 55.0178 -0.57 57.0699 C4H9+ 1 57.0699 -0.12 68.0496 C4H6N+ 1 68.0495 2.12 77.0384 C6H5+ 1 77.0386 -1.64 79.0542 C6H7+ 1 79.0542 0.17 80.0495 C5H6N+ 1 80.0495 0.05 81.0336 C5H5O+ 1 81.0335 1.71 91.0542 C7H7+ 1 91.0542 0.04 93.0699 C7H9+ 1 93.0699 0.04 94.0651 C6H8N+ 1 94.0651 -0.17 103.0542 C8H7+ 1 103.0542 0.13 105.0699 C8H9+ 1 105.0699 0.13 106.0651 C7H8N+ 1 106.0651 0.14 117.0573 C8H7N+ 1 117.0573 0.42 118.0651 C8H8N+ 1 118.0651 -0.22 119.0492 C8H7O+ 1 119.0491 0.66 120.0808 C8H10N+ 1 120.0808 0.29 121.0648 C8H9O+ 1 121.0648 0.4 130.0652 C9H8N+ 1 130.0651 0.26 131.0491 C9H7O+ 1 131.0491 -0.09 133.0522 C8H7NO+ 1 133.0522 0.19 135.0677 C8H9NO+ 1 135.0679 -1.52 136.0757 C8H10NO+ 1 136.0757 0.36 146.0603 C9H8NO+ 1 146.06 1.98 147.0678 C9H9NO+ 1 147.0679 -0.51 148.0758 C9H10NO+ 1 148.0757 0.47 166.0864 C9H12NO2+ 1 166.0863 0.57 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 55.0178 6082.6 2 57.0699 51534.8 18 68.0496 4511.7 1 77.0384 7366.3 2 79.0542 32820.5 11 80.0495 16132.8 5 81.0336 4668.1 1 91.0542 43441.1 15 93.0699 29838.5 10 94.0651 6686 2 103.0542 41308.4 14 105.0699 4514.5 1 106.0651 22768.7 7 117.0573 6751.8 2 118.0651 25508.6 8 119.0492 23489.7 8 120.0808 168725.8 59 121.0648 272425.2 95 130.0652 241298.6 84 131.0491 43771.6 15 133.0522 200380.3 70 135.0677 5463.8 1 136.0757 48489.3 17 146.0603 8644.9 3 147.0678 7196.6 2 148.0758 2844018.1 999 166.0864 30431.1 10 //