ACCESSION: MSBNK-Eawag-EA285111
RECORD_TITLE: Albuterol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-c95568abe549433d67e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.57
  57.0699 C4H9+ 1 57.0699 -0.12
  68.0496 C4H6N+ 1 68.0495 2.12
  77.0384 C6H5+ 1 77.0386 -1.64
  79.0542 C6H7+ 1 79.0542 0.17
  80.0495 C5H6N+ 1 80.0495 0.05
  81.0336 C5H5O+ 1 81.0335 1.71
  91.0542 C7H7+ 1 91.0542 0.04
  93.0699 C7H9+ 1 93.0699 0.04
  94.0651 C6H8N+ 1 94.0651 -0.17
  103.0542 C8H7+ 1 103.0542 0.13
  105.0699 C8H9+ 1 105.0699 0.13
  106.0651 C7H8N+ 1 106.0651 0.14
  117.0573 C8H7N+ 1 117.0573 0.42
  118.0651 C8H8N+ 1 118.0651 -0.22
  119.0492 C8H7O+ 1 119.0491 0.66
  120.0808 C8H10N+ 1 120.0808 0.29
  121.0648 C8H9O+ 1 121.0648 0.4
  130.0652 C9H8N+ 1 130.0651 0.26
  131.0491 C9H7O+ 1 131.0491 -0.09
  133.0522 C8H7NO+ 1 133.0522 0.19
  135.0677 C8H9NO+ 1 135.0679 -1.52
  136.0757 C8H10NO+ 1 136.0757 0.36
  146.0603 C9H8NO+ 1 146.06 1.98
  147.0678 C9H9NO+ 1 147.0679 -0.51
  148.0758 C9H10NO+ 1 148.0757 0.47
  166.0864 C9H12NO2+ 1 166.0863 0.57
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.0178 6082.6 2
  57.0699 51534.8 18
  68.0496 4511.7 1
  77.0384 7366.3 2
  79.0542 32820.5 11
  80.0495 16132.8 5
  81.0336 4668.1 1
  91.0542 43441.1 15
  93.0699 29838.5 10
  94.0651 6686 2
  103.0542 41308.4 14
  105.0699 4514.5 1
  106.0651 22768.7 7
  117.0573 6751.8 2
  118.0651 25508.6 8
  119.0492 23489.7 8
  120.0808 168725.8 59
  121.0648 272425.2 95
  130.0652 241298.6 84
  131.0491 43771.6 15
  133.0522 200380.3 70
  135.0677 5463.8 1
  136.0757 48489.3 17
  146.0603 8644.9 3
  147.0678 7196.6 2
  148.0758 2844018.1 999
  166.0864 30431.1 10
//