ACCESSION: MSBNK-ACES_SU-AS000078
RECORD_TITLE: Aspirin; LC-APCI-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$NAME: Aspirin
CH$NAME: Acetylsalicylic acid
CH$COMPOUND_CLASS: Drugs; Benzoates; Hydroxybenzoates; Salicylates
CH$FORMULA: C₉H₈O₄
CH$EXACT_MASS: 180.0423
CH$SMILES: O=C(O)C=1C=CC=CC1OC(=O)C
CH$IUPAC: InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$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 11.163700
AC$CHROMATOGRAPHY: UOA_RTI 368.0900
AC$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$FOCUSED_ION: BASE_PEAK 149.02261
MS$FOCUSED_ION: PRECURSOR_M/Z 181.0497
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-01ot-0900000000-99289ae972d2e0d3a907
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.039 63766 52
  65.03879 105370 86
  79.05413 44543 36
  93.03392 41813 34
  95.04932 46505 38
  105.03342 26031 21
  121.02809 215088 176
  121.03934 65724 54
  133.02843 115577 95
  135.04321 114257 93
  135.04491 120998 99
  149.02261 1221064 999
  149.02432 1175792 962
  163.03806 759021 621
  163.04001 734181 601
  167.03308 43568 36
  167.03511 41200 34
  181.0567 56546 46
  181.06978 42030 34
  181.07239 76532 63
  181.08482 29949 25
  181.1208 34018 28
//