ACCESSION: MSBNK-BAFG-CSL2311096221
RECORD_TITLE: Acridine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0ufr-2900000000-76f7991b9b2cf8e3f85f
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  74.0183 16.4 80
  75.0263 57.8 282
  76.0203 2.1 10
  76.0334 10.3 50
  77.0419 86.6 423
  78.0493 7.4 36
  86.0165 2.5 12
  87.0244 7.3 35
  88.0318 3.3 16
  89.04 19 92
  90.0482 3.2 15
  98.0161 5.6 27
  99.0235 12.5 61
  100.0314 4.2 20
  101.0396 44.6 217
  102.0467 28 136
  113.0389 15.4 75
  114.0337 2.4 11
  114.0457 4.9 23
  115.0541 6.8 33
  125.0385 25.6 125
  126.047 72.4 353
  127.0536 43.2 211
  128.0502 27.4 133
  129.0475 7.6 37
  137.0384 4.1 20
  139.0547 4.1 20
  140.0494 16 78
  149.0389 9.7 47
  150.0469 105.3 514
  151.0548 204.5 999
  152.0618 156.9 766
  153.0584 26 127
  154.0644 2.5 12
  164.0497 5.7 27
  175.0413 2.2 10
  176.0498 9.8 47
  177.0577 58.2 284
  178.0659 112.7 550
  179.0731 21.2 103
  180.0814 3.3 16
//