ACCESSION: MSBNK-BAFG-CSL2311096220
RECORD_TITLE: Acridine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00ba-9300000000-b7e53467417b7093d5bd
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  65.0432 0.8 11
  73.0101 6.1 85
  74.0195 71.2 999
  75.0267 48.4 679
  76.021 2.1 29
  76.0337 10.7 150
  77.0423 20.1 282
  78.0498 2.1 29
  85.0092 5.5 77
  86.017 14.9 209
  87.0252 11 154
  88.0202 1 14
  88.0315 1.5 21
  89.0406 6.9 96
  97.0091 2.5 35
  98.017 31.4 440
  99.0103 1.4 19
  99.024 14 196
  100.0313 5.5 77
  101.0403 3.8 53
  102.0352 0.9 12
  102.0472 4.5 63
  109.0085 2.3 32
  110.0154 4.5 63
  111.0239 3 42
  112.0185 0.8 11
  113.0394 3.3 46
  122.0155 4.7 65
  123.0233 2.6 36
  124.032 2.6 36
  125.0398 4.5 63
  126.047 9.2 129
  127.0447 1.9 26
  128.0521 0.8 11
  129.0454 0.9 12
  137.0388 1 14
  149.0397 5.3 74
  150.0474 27.3 383
  151.0508 8.3 116
  152.0509 2 28
  152.0636 1.1 15
  175.0429 1.7 23
  176.0513 2.1 29
  177.059 2.3 32
  178.0645 0.8 11
//