ACCESSION: MSBNK-BAFG-CSL23111011765
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0wmi-9100000000-0b4080a9b27c33c2b013
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  37.0072 1.2 176
  38.0148 1 146
  39.023 3.9 572
  42.034 1.3 190
  44.0488 0.4 58
  49.0067 0.8 117
  50.0151 4.5 661
  51.0231 6.8 999
  52.0312 0.5 73
  56.0497 0.7 102
  61.007 1.5 220
  62.0154 3.3 484
  63.0231 4.5 661
  65.0385 4.4 646
  74.015 3.3 484
  75.0226 1.5 220
  76.0306 1 146
  77.0386 3.6 528
  78.0478 0.8 117
  86.0139 1.1 161
  87.0227 1.1 161
  89.0382 1.4 205
  91.0547 1.4 205
  98.0147 1.1 161
  102.0443 1.3 190
  113.0391 0.6 88
  115.0536 1.8 264
  126.0473 0.6 88
  127.0499 0.5 73
  128.0602 0.5 73
  139.0538 0.6 88
  150.0449 1.1 161
  151.0524 0.6 88
  163.057 1.4 205
  187.0527 0.9 132
//