ACCESSION: MSBNK-BAFG-CSL23111011760
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0gdi-9400000000-69ab06881f7b70bd6d5f
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  37.0072 1.2 117
  38.015 0.7 68
  39.0228 3.5 342
  42.0347 0.8 78
  44.0489 0.4 39
  49.007 0.5 48
  50.0152 3.2 313
  51.0232 5.6 548
  52.0306 0.4 39
  56.0493 1.1 107
  61.0078 1.1 107
  62.0148 2.5 244
  63.0229 4.7 460
  65.0385 10.2 999
  67.0414 0.6 58
  68.0486 0.5 48
  74.0148 2.5 244
  75.0224 1.9 186
  76.0308 2 195
  77.0385 8.3 812
  78.0457 2.1 205
  84.0808 0.8 78
  86.015 0.7 68
  87.0223 0.9 88
  89.0386 3.2 313
  91.0539 4.9 479
  98.0153 0.8 78
  101.0382 0.5 48
  102.0463 4.1 401
  113.036 0.4 39
  115.0531 5 489
  126.0465 2.4 235
  127.054 2 195
  128.0625 2.2 215
  139.0547 1.7 166
  150.0466 2 195
  151.0552 1.7 166
  152.0625 0.4 39
  162.048 0.6 58
  163.0535 2.9 284
  164.0621 0.9 88
  165.0684 0.8 78
  176.0549 0.4 39
  176.0661 0.8 78
  186.0453 0.5 48
  187.0573 1.1 107
  189.0682 0.8 78
  200.0654 0.9 88
//