ACCESSION: MSBNK-BAFG-CSL23111011759
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00ou-9600000000-8d4086322ceeea8c31c3
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  37.0074 0.7 40
  38.0148 0.9 52
  39.023 4.3 249
  41.0386 0.7 40
  42.0341 1.2 69
  44.0499 0.7 40
  50.0148 1.8 104
  51.023 6.4 371
  56.049 1.4 81
  62.0157 1.4 81
  63.0227 4.1 238
  65.0388 17.2 999
  67.0409 1 58
  68.0493 0.6 34
  74.0155 1.7 98
  75.023 1.6 92
  76.0307 2.1 121
  77.0388 13.7 795
  78.0467 3.7 214
  79.0537 0.7 40
  80.0505 0.5 29
  82.0651 0.9 52
  84.0796 1 58
  87.0226 0.6 34
  89.0383 3.9 226
  91.0548 15.4 894
  101.0396 1.4 81
  102.0464 7.9 458
  103.0537 1.2 69
  115.0539 10.6 615
  126.0461 4.1 238
  127.054 6 348
  128.0624 9.5 551
  139.0548 2.2 127
  141.0702 0.6 34
  150.0466 1.7 98
  151.0558 2.6 151
  152.0607 2.4 139
  162.0443 0.4 23
  163.0547 2.5 145
  164.0601 2.6 151
  165.0693 3.7 214
  176.0598 1.8 104
  177.0746 0.6 34
  178.0781 0.7 40
  187.0568 0.7 40
  188.0625 0.7 40
  189.0706 2.1 121
  200.0629 1.2 69
  201.0689 0.9 52
  202.0776 1.4 81
//