MassBank Record: MSBNK-BAFG-CSL23111011761
ACCESSION: MSBNK-BAFG-CSL23111011761
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0gdi-9500000000-fb05e5e8653a2c00e934
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
37.0069 0.6 45
38.0156 0.8 61
39.023 4.1 312
41.0386 0.5 38
42.0335 1.1 83
44.0497 0.7 53
50.0155 1.8 137
51.0229 6.8 518
56.0491 1 76
61.0079 0.8 61
62.0152 1.6 122
63.0226 3.9 297
65.0385 13.1 999
67.0424 0.7 53
68.0508 0.6 45
74.0155 1.5 114
75.0224 1.9 144
76.0312 2.6 198
77.0386 10.2 777
78.0461 2.6 198
82.0649 0.6 45
84.0807 1.1 83
87.0239 0.8 61
89.0383 3.4 259
91.0541 8.5 648
98.0142 0.6 45
101.0382 1 76
102.0462 6.1 465
103.0543 0.6 45
113.04 0.5 38
115.054 6.6 503
126.0476 2.6 198
127.0545 2.9 221
128.0611 4.8 366
139.0559 1.5 114
150.0468 1.8 137
151.0567 1.8 137
152.062 1.5 114
163.0567 2.6 198
164.0618 1.6 122
165.0688 1.3 99
176.0628 1.1 83
187.0548 0.8 61
188.0684 0.4 30
189.0576 0.5 38
189.0721 0.8 61
200.0598 1.4 106
202.0749 0.7 53
//