ACCESSION: MSBNK-Eawag-EA285112
RECORD_TITLE: Albuterol; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-007k-1900000000-06178e64d95e7221bccb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.75
  57.0699 C4H9+ 1 57.0699 -0.12
  68.0495 C4H6N+ 1 68.0495 0.06
  77.0386 C6H5+ 1 77.0386 0.04
  79.0543 C6H7+ 1 79.0542 0.55
  80.0495 C5H6N+ 1 80.0495 0.05
  81.0336 C5H5O+ 1 81.0335 1.1
  91.0543 C7H7+ 1 91.0542 0.37
  93.0699 C7H9+ 1 93.0699 0.36
  94.0651 C6H8N+ 1 94.0651 -0.17
  103.0543 C8H7+ 1 103.0542 0.32
  105.0447 C6H5N2+ 1 105.0447 -0.04
  105.0573 C7H7N+ 1 105.0573 -0.1
  105.07 C8H9+ 1 105.0699 1.27
  106.0651 C7H8N+ 1 106.0651 0.04
  107.0492 C7H7O+ 1 107.0491 0.74
  117.0574 C8H7N+ 1 117.0573 0.51
  118.0652 C8H8N+ 1 118.0651 0.38
  119.0491 C8H7O+ 1 119.0491 -0.09
  119.073 C8H9N+ 1 119.073 0.33
  120.0808 C8H10N+ 1 120.0808 0.45
  121.0649 C8H9O+ 1 121.0648 0.57
  130.0652 C9H8N+ 1 130.0651 0.49
  131.0492 C9H7O+ 1 131.0491 0.22
  131.073 C9H9N+ 1 131.073 0.6
  133.0523 C8H7NO+ 1 133.0522 0.49
  135.0679 C8H9NO+ 1 135.0679 0.63
  136.0757 C8H10NO+ 1 136.0757 0.22
  146.06 C9H8NO+ 1 146.06 -0.14
  147.0679 C9H9NO+ 1 147.0679 0.51
  148.0758 C9H10NO+ 1 148.0757 0.81
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0178 17141.7 13
  57.0699 61419.8 48
  68.0495 7038 5
  77.0386 36233.2 28
  79.0543 118882.5 93
  80.0495 48289.3 37
  81.0336 19167.9 15
  91.0543 164453.3 128
  93.0699 132741.1 103
  94.0651 19208.4 15
  103.0543 110779.1 86
  105.0447 8518.2 6
  105.0573 10240.3 8
  105.07 7489.7 5
  106.0651 45822.3 35
  107.0492 10988.4 8
  117.0574 14973.3 11
  118.0652 68119.2 53
  119.0491 28659.2 22
  119.073 3471 2
  120.0808 254119.2 199
  121.0649 486830.9 381
  130.0652 345492.3 270
  131.0492 61219.5 47
  131.073 13198 10
  133.0523 320111.2 250
  135.0679 17944.4 14
  136.0757 28051.6 21
  146.06 17004.4 13
  147.0679 18190.4 14
  148.0758 1275614.2 999
//