ACCESSION: MSBNK-ACES_SU-AS000149
RECORD_TITLE: Aspirin; 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$NAME: Aspirin
CH$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-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 11.194600
AC$CHROMATOGRAPHY: UOA_RTI 369.7200
AC$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$SPLASH: splash10-01ot-1900000000-26847a6b8a260937a527
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  53.03892 63863 44
  55.01831 29145 20
  64.97769 52056 36
  65.03871 91025 63
  67.05442 38094 27
  79.05908 91754 64
  81.07756 38399 27
  82.0603 54692 38
  91.05968 67195 47
  93.03803 37972 26
  93.07408 82458 57
  95.05355 95369 66
  95.0899 38508 27
  105.03479 36449 25
  105.04641 31226 22
  105.07116 40401 28
  107.08695 84092 59
  111.04429 32409 23
  121.02859 232654 162
  121.0398 52215 36
  121.06501 32833 23
  121.10153 135197 94
  123.08081 67376 47
  133.02835 108304 75
  134.99643 28789 20
  135.04436 125144 87
  135.08069 47930 33
  135.11694 45188 31
  149.02348 1433989 999
  163.03931 895193 624
  163.07509 183343 128
  163.11201 75779 53
  167.03409 58790 41
  181.04079 92783 65
  181.04994 39625 28
  181.07237 110068 77
  181.08656 99370 69
  181.12311 144969 101
//