ACCESSION: MSBNK-Eawag-EA285105
RECORD_TITLE: Albuterol; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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
CH$LINK: COMPTOX DTXSID5021255

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
//