ACCESSION: MSBNK-ACES_SU-AS000248
RECORD_TITLE: Ibuprofen; 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$NAME: Ibuprofen
CH$NAME: 2-[4-(2-methylpropyl)phenyl]propanoic acid
CH$COMPOUND_CLASS: Drugs; Nonsteroidal antiiflammatory drug; Cyclooxygenase Inhibitor; Phenylpropionates
CH$FORMULA: C₁₃H₁₈O₂
CH$EXACT_MASS: 206.1307
CH$SMILES: O=C(O)C(C1=CC=C(C=C1)CC(C)C)C
CH$IUPAC: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)

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 16.073800
AC$CHROMATOGRAPHY: UOA_RTI 618.5800
AC$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$FOCUSED_ION: BASE_PEAK 80.91701
MS$FOCUSED_ION: PRECURSOR_M/Z 205.1235
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-03e9-5920000000-1b88fbd99327ad581a32
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.03453 77823 15
  67.01907 360983 71
  73.02968 107316 21
  78.96605 52748 10
  80.91701 5060208 999
  87.00908 1743860 344
  100.96909 51854 10
  111.00827 3526607 696
  111.00969 3685638 728
  130.99901 57723 11
  143.03387 607099 120
  146.93939 956036 189
  147.93629 239485 47
  147.94234 1234262 244
  159.11789 1136256 224
  162.94366 53196 11
  173.01053 173647 34
  184.9752 63402 13
  204.96504 2960324 584
  205.03751 304133 60
//