ACCESSION: MSBNK-BAFG-CSL23111011761
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0gdi-9500000000-fb05e5e8653a2c00e934
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  37.0069 0.6 45
  38.0156 0.8 61
  39.023 4.1 312
  41.0386 0.5 38
  42.0335 1.1 83
  44.0497 0.7 53
  50.0155 1.8 137
  51.0229 6.8 518
  56.0491 1 76
  61.0079 0.8 61
  62.0152 1.6 122
  63.0226 3.9 297
  65.0385 13.1 999
  67.0424 0.7 53
  68.0508 0.6 45
  74.0155 1.5 114
  75.0224 1.9 144
  76.0312 2.6 198
  77.0386 10.2 777
  78.0461 2.6 198
  82.0649 0.6 45
  84.0807 1.1 83
  87.0239 0.8 61
  89.0383 3.4 259
  91.0541 8.5 648
  98.0142 0.6 45
  101.0382 1 76
  102.0462 6.1 465
  103.0543 0.6 45
  113.04 0.5 38
  115.054 6.6 503
  126.0476 2.6 198
  127.0545 2.9 221
  128.0611 4.8 366
  139.0559 1.5 114
  150.0468 1.8 137
  151.0567 1.8 137
  152.062 1.5 114
  163.0567 2.6 198
  164.0618 1.6 122
  165.0688 1.3 99
  176.0628 1.1 83
  187.0548 0.8 61
  188.0684 0.4 30
  189.0576 0.5 38
  189.0721 0.8 61
  200.0598 1.4 106
  202.0749 0.7 53
//