ACCESSION: MSBNK-BAFG-CSL2311106557
RECORD_TITLE: Methacetin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0006-9300000000-46b05f600a20567c1a5f
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  43.0291 276.4 298
  54.0431 12.8 13
  64.0363 48 51
  65.0437 290.8 313
  66.0512 136.1 146
  67.0525 15.6 16
  77.042 309.9 334
  78.0439 19.5 21
  79.0569 20.5 22
  80.0524 271.3 292
  81.0599 446.4 481
  82.044 16 17
  92.0497 620.8 669
  93.0588 926 999
  94.0657 55 59
  97.0651 17.7 19
  107.0492 61.6 66
  108.0448 168.4 181
  109.0517 585.6 631
  123.0673 63.6 68
  124.0754 234 252
  125.0628 14.2 15
  148.0755 35.8 38
  166.0867 59.4 64
//