MassBank Record: EA285107



 Albuterol; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA285107
RECORD_TITLE: Albuterol; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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: splash10-00ec-4900000000-70c609482357e411ae42 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0179 C3H3O+ 1 55.0178 0.52 57.0699 C4H9+ 1 57.0699 0.23 68.0496 C4H6N+ 1 68.0495 1.24 77.0386 C6H5+ 1 77.0386 0.82 79.0543 C6H7+ 1 79.0542 1.18 80.0496 C5H6N+ 1 80.0495 1.55 81.0336 C5H5O+ 1 81.0335 1.96 91.0543 C7H7+ 1 91.0542 0.81 92.0497 C6H6N+ 1 92.0495 2.11 93.07 C7H9+ 1 93.0699 0.79 94.0651 C6H8N+ 1 94.0651 0.05 95.0493 C6H7O+ 1 95.0491 1.67 103.0543 C8H7+ 1 103.0542 0.91 105.0448 C6H5N2+ 1 105.0447 1 105.0575 C7H7N+ 1 105.0573 1.42 105.0695 C8H9+ 1 105.0699 -3.3 106.0653 C7H8N+ 1 106.0651 1.64 107.0495 C7H7O+ 1 107.0491 3.35 117.0575 C8H7N+ 1 117.0573 1.45 118.0652 C8H8N+ 1 118.0651 0.46 119.0491 C8H7O+ 1 119.0491 -0.68 119.073 C8H9N+ 1 119.073 -0.01 120.0809 C8H10N+ 1 120.0808 1.03 121.0649 C8H9O+ 1 121.0648 0.98 130.0652 C9H8N+ 1 130.0651 0.65 131.0492 C9H7O+ 1 131.0491 0.75 133.0523 C8H7NO+ 1 133.0522 0.49 135.0679 C8H9NO+ 1 135.0679 0.63 136.0762 C8H10NO+ 1 136.0757 3.67 146.0602 C9H8NO+ 1 146.06 1.23 147.0679 C9H9NO+ 1 147.0679 0.03 148.0758 C9H10NO+ 1 148.0757 0.61 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 55.0179 22710.8 47 57.0699 57500.5 120 68.0496 6850.7 14 77.0386 101181.6 212 79.0543 175002.7 366 80.0496 66265.9 138 81.0336 28663.5 60 91.0543 369190.7 774 92.0497 9880.2 20 93.07 224116.8 469 94.0651 27950 58 95.0493 15412.2 32 103.0543 212793.8 446 105.0448 24646 51 105.0575 25599.5 53 105.0695 10952.2 22 106.0653 37142.4 77 107.0495 13854.7 29 117.0575 44485.6 93 118.0652 80373.3 168 119.0491 31073 65 119.073 11215.6 23 120.0809 229668.9 481 121.0649 476467.7 999 130.0652 337379 707 131.0492 63760.3 133 133.0523 293835.2 616 135.0679 33563.3 70 136.0762 15558.5 32 146.0602 25175.8 52 147.0679 25075.6 52 148.0758 332729.2 697 //