ACCESSION: MSBNK-BAFG-CSL23111011766
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0006-4900000000-b5e9069d117a3e0d16f5
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  42.0344 1.2 11
  44.0495 3.4 31
  56.0494 7.8 72
  65.0383 4 37
  70.0662 2.8 25
  77.0388 1.6 14
  79.0556 1.6 14
  80.0493 2.5 23
  82.0653 15.9 147
  91.0545 108 999
  103.0543 8.3 76
  105.0701 28.3 261
  115.0544 12 111
  117.0676 13.5 124
  127.0543 8.8 81
  128.0626 55.3 511
  129.0701 10.7 98
  130.0646 8.9 82
  131.0826 1.9 17
  132.0814 17.9 165
  141.0697 3.7 34
  143.086 65 601
  144.0811 2.1 19
  145.0902 2.8 25
  152.0621 4.9 45
  155.0858 1.3 12
  165.069 9.1 84
  166.0782 9.4 86
  167.0862 23.8 220
  172.1097 1.2 11
  178.0779 4 37
  179.0871 3.4 31
  181.1012 11.6 107
  191.0868 1.7 15
  192.0935 1.6 14
  193.1015 1.1 10
  203.0879 1.6 14
  204.0931 4.4 40
  205.1021 2.7 24
  207.1191 1.2 11
  250.1594 6.6 61
//