ACCESSION: MSBNK-ACES_SU-AS000202
RECORD_TITLE: Salbutamol; LC-ESI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Salbutamol
CH$NAME: Albuterol
CH$COMPOUND_CLASS: Drugs; Amines; Ethylamines; Phenethylamines
CH$FORMULA: C₁₃H₂₁NO₃
CH$EXACT_MASS: 239.1521
CH$SMILES: OC1=CC=C(C=C1CO)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

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.073500
AC$CHROMATOGRAPHY: UOA_RTI 153.1100
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK NA
MS$FOCUSED_ION: PRECURSOR_M/Z NA
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-00dj-1950000000-a380776acd940ef42f4b
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.01813 2481417 14
  57.07013 13643776 77
  79.0541 7448107 42
  80.04943 4141894 23
  81.03361 2954320 17
  91.05433 9729024 55
  93.07025 10006272 56
  94.06521 1452857 8
  103.05467 8740096 49
  106.06527 3941943 22
  118.06548 4731542 27
  119.04967 1928463 11
  120.08081 18750976 106
  121.06516 48885504 275
  130.06502 31099648 175
  131.049 4789140 27
  133.05238 29324032 165
  148.07579 146029568 823
  166.08664 98837504 557
  204.13853 1633143 9
  213.9084 2663605 15
  213.92184 1664726 9
  222.14877 177319680 999
  240.15936 60504576 341
//