MassBank Record: MSBNK-BAFG-CSL23111011765
ACCESSION: MSBNK-BAFG-CSL23111011765
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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-9100000000-0b4080a9b27c33c2b013
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
37.0072 1.2 176
38.0148 1 146
39.023 3.9 572
42.034 1.3 190
44.0488 0.4 58
49.0067 0.8 117
50.0151 4.5 661
51.0231 6.8 999
52.0312 0.5 73
56.0497 0.7 102
61.007 1.5 220
62.0154 3.3 484
63.0231 4.5 661
65.0385 4.4 646
74.015 3.3 484
75.0226 1.5 220
76.0306 1 146
77.0386 3.6 528
78.0478 0.8 117
86.0139 1.1 161
87.0227 1.1 161
89.0382 1.4 205
91.0547 1.4 205
98.0147 1.1 161
102.0443 1.3 190
113.0391 0.6 88
115.0536 1.8 264
126.0473 0.6 88
127.0499 0.5 73
128.0602 0.5 73
139.0538 0.6 88
150.0449 1.1 161
151.0524 0.6 88
163.057 1.4 205
187.0527 0.9 132
//