ACCESSION: MSBNK-Eawag-EA285106
RECORD_TITLE: Albuterol; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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
//