ACCESSION: MSBNK-BAFG-CSL23111011754
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-002f-5900000000-0bed9802cc6e337d4831
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  42.034 1.1 11
  44.0496 1.8 19
  56.0495 3.4 36
  65.0383 6 63
  68.0497 1.6 17
  70.0645 1.3 13
  77.0388 3.8 40
  79.0538 2.9 30
  80.0503 1.8 19
  82.0654 10.1 107
  91.0544 93.8 999
  102.0481 1 10
  103.054 11.7 124
  105.07 18.7 199
  115.0552 15.7 167
  117.0662 10.3 109
  127.0542 11.5 122
  128.0623 68 724
  129.0698 5.3 56
  130.0645 7 74
  132.0802 2.8 29
  141.0692 4.7 50
  142.0783 1 10
  143.0859 17.7 188
  144.0829 1.7 18
  152.0628 8.3 88
  155.0598 1.1 11
  165.0709 12.7 135
  166.0772 6.7 71
  167.0855 6.2 66
  178.0771 5.4 57
  179.0855 2.2 23
  181.0993 1.3 13
  189.0716 1 10
  191.0857 2.9 30
  192.0944 1 10
  203.0872 2.3 24
  204.0944 1.8 19
//