ACCESSION: MSBNK-BAFG-CSL2311096216
RECORD_TITLE: Acridine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fb9-9800000000-193210ef345f5abcbaea
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  52.0366 3 40
  65.043 1.9 25
  73.0114 2.4 32
  74.019 63.6 849
  74.0534 1 13
  75.0265 67.6 902
  76.0336 25.4 339
  77.0421 47 627
  78.0492 4.2 56
  85.0102 3.2 42
  86.0172 13.2 176
  87.0243 14.9 198
  88.0194 1.6 21
  88.0312 2.4 32
  89.0404 13.3 177
  90.0467 0.9 12
  97.0082 1 13
  98.0165 27.2 363
  99.0236 23.8 317
  100.0314 9.3 124
  101.0391 12 160
  102.0345 2.5 33
  102.0469 13.3 177
  103.0435 1.1 14
  109.0074 1 13
  110.0146 4 53
  111.0228 3.9 52
  112.0183 0.9 12
  113.0391 7.8 104
  114.0342 1.4 18
  115.0551 1.4 18
  122.0157 3.3 44
  123.0222 3.2 42
  124.0313 3.7 49
  125.0385 14.8 197
  126.0466 28.9 385
  127.0414 4.7 62
  127.0528 3.4 45
  128.0507 3.7 49
  137.0386 1.9 25
  140.0492 2 26
  149.0392 9.2 122
  150.0471 74.8 999
  151.054 32.2 430
  152.0576 15.2 203
  153.0564 1.5 20
  175.0425 2.9 38
  176.0489 6.1 81
  177.0567 11.3 150
  178.0638 5.6 74
//