MassBank Record: EA285106



 Albuterol; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA285106
RECORD_TITLE: Albuterol; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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: splash10-007k-1900000000-6b18a64209aa89c42af0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0177 C3H3O+ 1 55.0178 -2.57 57.0698 C4H9+ 1 57.0699 -0.82 68.0495 C4H6N+ 1 68.0495 0.21 77.0386 C6H5+ 1 77.0386 0.3 79.0542 C6H7+ 1 79.0542 0.04 80.0495 C5H6N+ 1 80.0495 0.68 81.0333 C5H5O+ 1 81.0335 -1.87 91.0542 C7H7+ 1 91.0542 0.04 93.0699 C7H9+ 1 93.0699 -0.07 94.0651 C6H8N+ 1 94.0651 -0.17 103.0543 C8H7+ 1 103.0542 0.42 105.0447 C6H5N2+ 1 105.0447 -0.04 105.0573 C7H7N+ 1 105.0573 0.18 105.07 C8H9+ 1 105.0699 0.79 106.0651 C7H8N+ 1 106.0651 0.14 107.0493 C7H7O+ 1 107.0491 1.39 117.0573 C8H7N+ 1 117.0573 -0.35 118.0651 C8H8N+ 1 118.0651 -0.3 119.0493 C8H7O+ 1 119.0491 1.5 120.0808 C8H10N+ 1 120.0808 0.2 121.0648 C8H9O+ 1 121.0648 0.15 130.0651 C9H8N+ 1 130.0651 -0.2 131.0491 C9H7O+ 1 131.0491 -0.09 131.0731 C9H9N+ 1 131.073 1.22 133.0522 C8H7NO+ 1 133.0522 -0.34 135.0682 C8H9NO+ 1 135.0679 2.26 136.0757 C8H10NO+ 1 136.0757 0.14 146.0606 C9H8NO+ 1 146.06 4.04 147.0675 C9H9NO+ 1 147.0679 -2.55 148.0757 C9H10NO+ 1 148.0757 0 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 55.0177 23322.8 16 57.0698 56583.2 39 68.0495 6257.7 4 77.0386 42156.8 29 79.0542 135501.1 93 80.0495 53165.3 36 81.0333 21421.5 14 91.0542 193373.4 133 93.0699 166194.1 114 94.0651 20822 14 103.0543 119567.6 82 105.0447 9660.1 6 105.0573 12183.9 8 105.07 10337.3 7 106.0651 57225.9 39 107.0493 9177.2 6 117.0573 17677.1 12 118.0651 77123.7 53 119.0493 34473.9 23 120.0808 313622.2 216 121.0648 562031.4 387 130.0651 443632.5 306 131.0491 76075.3 52 131.0731 11639.8 8 133.0522 362842.2 250 135.0682 19030.5 13 136.0757 38466.7 26 146.0606 22885.4 15 147.0675 20025.9 13 148.0757 1447873.3 999 //