ACCESSION: MSBNK-BAFG-CSL2311106565
RECORD_TITLE: Methacetin; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Methacetin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₉H₁₁NO₂
CH$EXACT_MASS: 165.079
CH$SMILES: COc1ccc(NC(C)=O)cc1
CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)
CH$LINK: CAS 51-66-1
CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.508 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00lu-9000000000-a23b6e2cb049371e927b
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.0379 20.6 41
  42.0451 28.9 58
  43.0292 295.5 595
  43.0564 6.8 13
  44.0232 10.1 20
  52.0274 51.1 103
  54.0416 97.7 197
  62.0446 8 16
  64.036 66.4 133
  65.0437 241.5 486
  66.0509 142.2 286
  67.0459 12 24
  74.0193 8.7 17
  77.0416 42.1 84
  78.037 41.3 83
  80.0527 495.4 999
  81.0594 11.8 23
  92.0511 65 131
  93.0591 51.5 103
//