ACCESSION: MSBNK-BAFG-CSL2311096229
RECORD_TITLE: Acridine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0ufr-4900000000-9dc46dc0c0e6388e623b
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  64.0336 1.2 10
  65.0431 2.1 18
  73.0096 1.2 10
  74.0184 39.2 339
  75.0267 71 615
  75.0561 2.1 18
  76.034 19.4 168
  77.0421 70.5 610
  78.0495 7.7 66
  85.0121 1.3 11
  86.0173 6.3 54
  87.0249 13.9 120
  88.0208 3 25
  88.033 3.9 33
  89.0404 19.1 165
  90.0477 1.8 15
  98.0163 17.4 150
  99.0241 21.4 185
  100.018 1.4 12
  100.0316 8.1 70
  101.0395 23.7 205
  102.0468 24.1 208
  103.0427 1.6 13
  110.0159 1.7 14
  111.0222 1.7 14
  113.0391 12.2 105
  114.0335 5.5 47
  115.0548 3.1 26
  122.0158 2 17
  123.0221 2.5 21
  124.0295 3.8 32
  125.0391 23.2 201
  126.0471 63.8 552
  127.0531 20.3 175
  128.0506 12.4 107
  129.0453 1.4 12
  129.0585 1.9 16
  137.0395 4.2 36
  139.0537 2.4 20
  140.05 7.1 61
  149.0385 11.8 102
  150.0473 115.3 999
  151.0547 101 875
  152.0605 54.9 475
  153.0584 8.4 72
  164.0497 3 25
  175.0419 3.6 31
  176.0498 10.6 91
  177.0578 33.8 292
  178.0653 32 277
  179.0729 2.8 24
//