ACCESSION: MSBNK-BAFG-CSL23111011767
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0wmi-9300000000-a9101821b29581bf0460
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  37.0078 1.1 164
  38.0149 0.6 89
  39.0231 3.8 566
  42.0346 0.9 134
  50.0154 2.3 342
  51.0231 6.7 999
  52.0307 0.6 89
  56.0499 1.1 164
  61.0069 1.1 164
  62.0148 2.3 342
  63.0227 4.2 626
  65.0387 5.6 834
  67.0402 0.4 59
  74.0151 2.5 372
  75.0225 1.5 223
  76.0306 1.9 283
  77.0389 5.1 760
  78.0469 1.3 193
  84.0799 0.7 104
  86.0138 0.7 104
  87.0224 0.7 104
  89.039 2.1 313
  91.0537 2 298
  98.0158 0.9 134
  101.0376 0.6 89
  102.0462 2.2 328
  113.0416 0.5 74
  115.0542 2.2 328
  126.0453 1.2 178
  127.0534 1.3 193
  128.0622 0.6 89
  139.0572 0.6 89
  150.0497 1.5 223
  151.0539 1.1 164
  152.0597 0.6 89
  163.0522 1.9 283
  164.0599 0.6 89
  176.0589 0.6 89
  186.0445 0.4 59
  187.0524 0.9 134
  200.0649 0.5 74
//