ACCESSION: EA285107
RECORD_TITLE: Albuterol; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0179 1 C3H3O+ 55.0178 0.52
  57.0699 1 C4H9+ 57.0699 0.23
  68.0496 1 C4H6N+ 68.0495 1.24
  77.0386 1 C6H5+ 77.0386 0.82
  79.0543 1 C6H7+ 79.0542 1.18
  80.0496 1 C5H6N+ 80.0495 1.55
  81.0336 1 C5H5O+ 81.0335 1.96
  91.0543 1 C7H7+ 91.0542 0.81
  92.0497 1 C6H6N+ 92.0495 2.11
  93.07 1 C7H9+ 93.0699 0.79
  94.0651 1 C6H8N+ 94.0651 0.05
  95.0493 1 C6H7O+ 95.0491 1.67
  103.0543 1 C8H7+ 103.0542 0.91
  105.0448 1 C6H5N2+ 105.0447 1
  105.0575 1 C7H7N+ 105.0573 1.42
  105.0695 1 C8H9+ 105.0699 -3.3
  106.0653 1 C7H8N+ 106.0651 1.64
  107.0495 1 C7H7O+ 107.0491 3.35
  117.0575 1 C8H7N+ 117.0573 1.45
  118.0652 1 C8H8N+ 118.0651 0.46
  119.0491 1 C8H7O+ 119.0491 -0.68
  119.073 1 C8H9N+ 119.073 -0.01
  120.0809 1 C8H10N+ 120.0808 1.03
  121.0649 1 C8H9O+ 121.0648 0.98
  130.0652 1 C9H8N+ 130.0651 0.65
  131.0492 1 C9H7O+ 131.0491 0.75
  133.0523 1 C8H7NO+ 133.0522 0.49
  135.0679 1 C8H9NO+ 135.0679 0.63
  136.0762 1 C8H10NO+ 136.0757 3.67
  146.0602 1 C9H8NO+ 146.06 1.23
  147.0679 1 C9H9NO+ 147.0679 0.03
  148.0758 1 C9H10NO+ 148.0757 0.61
PK$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
