ACCESSION: MSBNK-BAFG-CSL23111011757
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0f7o-3940000000-55fe682698bc6ad0c3e7
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  44.0492 3.6 30
  56.0493 8.7 72
  70.0649 6.1 51
  80.0491 1.6 13
  82.0651 15.1 126
  91.0543 70.1 587
  103.055 3.5 29
  105.0696 20.5 171
  115.054 4.1 34
  117.0676 8.6 72
  127.055 2.1 17
  128.0618 15.4 128
  129.0695 12.2 102
  130.0645 5.6 46
  131.0842 1.9 15
  132.0809 52.6 440
  141.0703 1.7 14
  143.086 79 661
  144.0791 1.7 14
  145.0888 4.8 40
  146.0969 3.6 30
  155.086 1.6 13
  165.068 2.5 20
  166.0796 3.4 28
  167.086 32.6 272
  172.1125 2.9 24
  178.0796 1.5 12
  179.084 2.4 20
  181.1013 32.8 274
  191.0892 2.1 17
  193.1006 1.2 10
  204.0919 2.9 24
  205.1007 4.7 39
  207.1179 6.1 51
  219.1183 4.9 41
  250.1597 119.3 999
//