ACCESSION: MSBNK-Athens_Univ-AU110002
RECORD_TITLE: Salbutamol; LC-ESI-QTOF; MS2; CE: Ramp 19.4-29.2 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1100

CH$NAME: Salbutamol
CH$NAME: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₁NO₃
CH$EXACT_MASS: 239.1521
CH$SMILES: CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
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 35763-26-9
CH$LINK: PUBCHEM CID:2083
CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1999
CH$LINK: COMPTOX DTXSID5021255

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.4-29.2 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 267.1735
MS$FOCUSED_ION: PRECURSOR_M/Z 240.1594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1

PK$SPLASH: splash10-0002-0900000000-9d1b7a0e974ab4c5c2cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0694 C4H9+ 1 57.0699 -9.05
  79.0537 C6H7+ 1 79.0542 -6.91
  93.0702 C7H9+ 1 93.0699 3.37
  120.0812 C8H10N+ 2 120.0808 3.53
  121.0651 C8H9O+ 1 121.0648 2.55
  122.0686 C8H10O+ 1 122.0726 -33.07
  130.0652 C9H8N+ 2 130.0651 0.34
  131.0494 C9H7O+ 1 131.0491 1.67
  131.07 C6H11O3+ 2 131.0703 -1.91
  133.0526 C8H7NO+ 1 133.0522 2.82
  136.0753 C8H10NO+ 1 136.0757 -3.16
  148.0763 C9H10NO+ 1 148.0757 4.12
  149.0794 C9H11NO+ 1 149.0835 -27.54
  150.0805 C8H10N2O+ 2 150.0788 11.23
  166.0876 C9H12NO2+ 1 166.0863 8.16
  167.0898 C13H11+ 2 167.0855 25.34
  222.1495 C13H20NO2+ 1 222.1489 2.86
  223.153 C13H21NO2+ 1 223.1567 -16.36
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0694 29504 72
  79.0537 2400 5
  93.0702 2128 5
  120.0812 10056 24
  121.0651 25260 62
  122.0686 2328 5
  130.0652 20548 50
  131.0494 4124 10
  131.07 2576 6
  133.0526 17596 43
  136.0753 4616 11
  148.0763 406812 999
  149.0794 42220 103
  150.0805 2356 5
  166.0876 66252 162
  167.0898 6048 14
  222.1495 24236 59
  223.153 4340 10
//