ACCESSION: MSBNK-Eawag-EA285113
RECORD_TITLE: Albuterol; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-00ec-4900000000-339502da9d74d89569f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.29
  57.0699 C4H9+ 1 57.0699 -0.47
  68.0495 C4H6N+ 1 68.0495 0.65
  77.0386 C6H5+ 1 77.0386 0.04
  79.0542 C6H7+ 1 79.0542 0.17
  80.0495 C5H6N+ 1 80.0495 0.05
  81.0335 C5H5O+ 1 81.0335 0.11
  91.0542 C7H7+ 1 91.0542 0.15
  92.0495 C6H6N+ 1 92.0495 -0.06
  93.0699 C7H9+ 1 93.0699 0.04
  94.0652 C6H8N+ 1 94.0651 0.26
  95.0491 C6H7O+ 1 95.0491 -0.64
  103.0542 C8H7+ 1 103.0542 -0.06
  105.0447 C6H5N2+ 1 105.0447 -0.14
  105.0573 C7H7N+ 1 105.0573 -0.01
  105.0699 C8H9+ 1 105.0699 0.13
  106.0651 C7H8N+ 1 106.0651 -0.24
  107.0491 C7H7O+ 1 107.0491 -0.39
  117.0572 C8H7N+ 1 117.0573 -0.52
  118.0651 C8H8N+ 1 118.0651 -0.05
  119.0491 C8H7O+ 1 119.0491 -0.01
  119.073 C8H9N+ 1 119.073 0.33
  120.0808 C8H10N+ 1 120.0808 -0.13
  121.0648 C8H9O+ 1 121.0648 -0.01
  130.0651 C9H8N+ 1 130.0651 0.11
  131.0491 C9H7O+ 1 131.0491 -0.31
  131.0729 C9H9N+ 1 131.073 -0.46
  133.0522 C8H7NO+ 1 133.0522 0.04
  135.0678 C8H9NO+ 1 135.0679 -0.34
  136.0757 C8H10NO+ 1 136.0757 0
  146.0601 C9H8NO+ 1 146.06 0.2
  147.0678 C9H9NO+ 1 147.0679 -0.31
  148.0757 C9H10NO+ 1 148.0757 -0.07
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.0178 14524.6 34
  57.0699 52034.2 123
  68.0495 10282.8 24
  77.0386 84014.7 199
  79.0542 139756.6 331
  80.0495 53389.6 126
  81.0335 17103.3 40
  91.0542 319445.4 757
  92.0495 6572.3 15
  93.0699 187490.6 444
  94.0652 22722.6 53
  95.0491 7435.7 17
  103.0542 186738.9 442
  105.0447 19672.5 46
  105.0573 25072.5 59
  105.0699 11129.5 26
  106.0651 31874.3 75
  107.0491 19048.2 45
  117.0572 36980.9 87
  118.0651 61072.7 144
  119.0491 22467.6 53
  119.073 6903.3 16
  120.0808 187426 444
  121.0648 421127.1 999
  130.0651 295225.8 700
  131.0491 54852.4 130
  131.0729 8236.1 19
  133.0522 266243.9 631
  135.0678 24347.4 57
  136.0757 15688.1 37
  146.0601 22390.2 53
  147.0678 18280.6 43
  148.0757 299150.8 709
//