ACCESSION: MSBNK-BAFG-CSL23111011762
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
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$NAME: Azacyclonol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₂₁NO
CH$EXACT_MASS: 267.1623
CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2
CH$LINK: CAS 115-46-8
CH$LINK: INCHIKEY ZMISODWVFHHWNR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6.644 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 268.1696
MS$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$SPLASH: splash10-00mo-5900000000-98e9c51c1f679ebe3980
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  42.0341 1.5 17
  44.0496 1.3 14
  56.0498 2.1 24
  65.0387 11.2 128
  68.049 1.6 18
  77.0386 8.1 92
  79.054 3.2 36
  80.0491 1.4 16
  82.0651 5.7 65
  91.0545 87.3 999
  102.0461 1.9 21
  103.0542 10.4 119
  105.0699 10.3 117
  115.0545 16.8 192
  116.062 0.9 10
  117.0676 6.2 70
  127.0542 13.6 155
  128.0623 68.8 787
  129.0699 3.2 36
  130.0656 3.9 44
  141.0684 4.6 52
  143.0862 4.2 48
  144.0804 1.3 14
  151.0564 1.3 14
  152.0629 9.7 111
  165.0701 15.8 180
  166.0786 4.1 46
  167.0872 1.9 21
  178.0782 7 80
  179.0863 1.1 12
  189.0719 1.5 17
  191.0857 3.3 37
  202.0782 1.4 16
  203.0859 2.3 26
  204.0952 1.2 13
//