ACCESSION: MSBNK-ACES_SU-AS000225
RECORD_TITLE: Atenolol; 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$NAME: Atenolol
CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CH$COMPOUND_CLASS: Drugs; Agent Affecting Nervous System; Beta-Adrenergic Antagonist
CH$FORMULA: C₁₄H₂₂N₂O₃
CH$EXACT_MASS: 266.1630
CH$SMILES: O=C(N)CC1=CC=C(OCC(O)CNC(C)C)C=C1
CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)

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 NEGATIVE
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 7.166200
AC$CHROMATOGRAPHY: UOA_RTI 107.1400
AC$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$FOCUSED_ION: BASE_PEAK 149.04814
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1559
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0002-0930000000-e62796e19cb640d9681f
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  106.04245 312535 38
  119.04982 196392 24
  119.05104 163727 20
  121.06642 83969 10
  131.0379 127082 16
  149.04814 8177316 999
  150.05701 585418 72
  222.15053 109717 13
  265.15594 3940083 481
//