ACCESSION: MSBNK-BAFG-CSL2311096225
RECORD_TITLE: Acridine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
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$NAME: Acridine
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₃H₉N
CH$EXACT_MASS: 179.0735
CH$SMILES: c1ccc2nc3ccccc3cc2c1
CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H
CH$LINK: CAS 260-94-6
CH$LINK: INCHIKEY DZBUGLKDJFMEHC-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 5.776 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 180.0808
MS$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$SPLASH: splash10-0fai-0900000000-4817c9417bf67352d46d
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0282 5.5 12
  77.0421 15.9 36
  101.0401 12.3 28
  126.0473 6 13
  127.0551 30.7 70
  128.0504 35.9 82
  140.0504 5.7 13
  150.0476 7.9 18
  151.0556 74.6 171
  152.0633 184.4 424
  153.0678 38.6 88
  154.0656 14 32
  177.0587 18.8 43
  178.0666 120.1 276
  179.0739 196.8 453
  180.0809 433.9 999
//