ACCESSION: MSBNK-BAFG-CSL23111011768
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00ou-8900000000-74aa5da35aeb62dfe783
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  37.0067 0.5 11
  39.0232 2.8 64
  41.039 0.9 20
  42.0339 1.8 41
  44.0493 1.4 32
  50.0155 1.2 27
  51.0231 4.2 96
  56.0495 1.1 25
  62.0138 0.5 11
  63.0226 2.7 62
  65.0388 27.1 622
  67.0421 1.3 29
  68.0496 1.3 29
  74.0154 0.5 11
  75.0248 1 22
  76.0301 1.2 27
  77.0385 20.3 466
  78.0457 3.9 89
  79.0537 2.4 55
  80.0499 0.9 20
  82.0653 1.9 43
  84.0801 1.9 43
  89.0378 4.5 103
  91.0543 43.5 999
  101.0391 1 22
  102.0462 9.3 213
  103.054 4.7 107
  105.0692 1.5 34
  115.0546 20 459
  116.0626 0.6 13
  117.0678 0.4 9
  126.0475 3.4 78
  127.054 11.5 264
  128.0622 39.3 902
  130.0658 0.7 16
  139.0543 1.5 34
  141.0695 2.1 48
  150.0461 0.9 20
  151.0553 2.5 57
  152.0622 6.5 149
  163.0548 1.6 36
  164.0634 3.1 71
  165.0696 12.9 296
  176.0639 2.4 55
  177.0664 0.7 16
  177.0762 0.5 11
  178.0767 3 68
  189.0717 4.5 103
  190.0737 0.6 13
  200.0657 0.6 13
  201.0675 0.9 20
  202.0788 2.9 66
  203.0856 0.7 16
//