ACCESSION: MSBNK-BAFG-CSL23111011758
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00ou-9800000000-feae2ef3074fb8f61bdb
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  37.0071 0.5 21
  39.023 3.3 142
  41.0384 0.6 25
  42.0335 1.3 56
  44.0496 0.9 38
  50.0154 0.9 38
  51.0228 4.5 194
  56.0489 0.9 38
  61.0071 0.4 17
  62.0145 1 43
  63.0226 3.2 138
  65.0387 18.9 817
  67.0412 0.9 38
  68.0498 0.6 25
  74.015 1 43
  75.0228 0.9 38
  76.0286 1.6 69
  77.0387 14.2 614
  78.0461 3.7 160
  79.0542 1.6 69
  80.0492 0.5 21
  82.0651 1.2 51
  84.0802 1.3 56
  89.0386 4.6 198
  91.0545 23.1 999
  101.0383 1 43
  102.0461 8.3 358
  103.0532 1.8 77
  105.0685 0.8 34
  115.0542 13.5 583
  117.0697 0.4 17
  126.0454 2.7 116
  127.0553 8.1 350
  128.0617 17.2 743
  129.0684 0.4 17
  139.0553 1.7 73
  141.0701 0.7 30
  150.0455 1.7 73
  151.0553 2.9 125
  152.0632 3.7 160
  163.0544 2.1 90
  164.0624 2.7 116
  165.0713 5.8 250
  176.061 2 86
  177.0655 0.5 21
  178.0789 0.8 34
  189.0694 2.7 116
  200.0621 1.1 47
  201.069 0.7 30
  202.0765 2.2 95
//