MassBank Record: MSBNK-BAFG-CSL23111011763
ACCESSION: MSBNK-BAFG-CSL23111011763
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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-6900000000-c93b5f728c8253bb71ad
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
39.0236 1.1 14
42.0339 1.8 23
44.05 1.1 14
51.0228 1 12
56.0496 1.8 23
63.0225 1.1 14
65.0387 21.7 280
67.0413 1.2 15
68.0501 1.6 20
77.0387 15.9 205
78.0455 1.4 18
79.0543 5.5 70
80.0495 1.2 15
82.0652 4.5 58
89.0385 1.4 18
91.0545 77.4 999
102.0474 3.4 43
103.0545 9.9 127
105.0699 6.2 80
115.0548 23.1 298
116.0622 1.2 15
117.0581 1.8 23
117.0702 3 38
126.0478 2.2 28
127.0548 15.7 202
128.0626 67.5 871
129.0696 1.7 21
130.0648 2.7 34
141.0708 3.4 43
142.0778 1.1 14
144.0779 1.1 14
151.0549 1.3 16
152.0629 9.8 126
164.0619 1.5 19
165.0709 17.3 223
166.0792 1.8 23
178.0784 5.7 73
189.0729 2.7 34
190.079 1 12
191.0873 3.2 41
202.0772 3 38
203.0879 1.9 24
//