ACCESSION: MSBNK-BAFG-CSL23111011764
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$SPLASH: splash10-0006-4910000000-fd2f5eea65235ad86ff5
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  42.0339 0.8 11
  44.0498 2.1 31
  56.0495 3.7 54
  65.039 4.1 60
  68.0495 0.9 13
  70.0653 1.7 25
  77.0383 2.9 42
  79.0549 1.2 17
  80.0495 1.6 23
  82.0656 10.2 150
  91.0548 67.6 999
  102.046 0.8 11
  103.0543 7.3 107
  105.0703 17.1 252
  115.0553 9.5 140
  117.0689 9.4 138
  127.0553 8.2 121
  128.0628 39.8 588
  129.0695 7.1 104
  130.0662 5.6 82
  131.0871 0.7 10
  132.0808 13 192
  141.0695 3.6 53
  142.0792 1.1 16
  143.086 30.2 446
  144.0813 1 14
  145.088 1.7 25
  146.0967 0.9 13
  152.0632 5.3 78
  155.0839 1.2 17
  165.0711 7.8 115
  166.0798 5.4 79
  167.0863 13 192
  172.1083 0.9 13
  178.079 3.1 45
  179.0882 1.6 23
  181.1014 7.5 110
  190.0826 0.8 11
  191.0869 1.6 23
  192.094 1 14
  202.0796 0.8 11
  203.0846 1.6 23
  204.0935 3.1 45
  205.1013 1.4 20
  207.117 1 14
  219.121 0.7 10
  250.159 15.6 230
//