ACCESSION: MSBNK-Eawag-EA285107
RECORD_TITLE: Albuterol; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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
//