MassBank Record: MSBNK-BAFG-CSL23111011767
ACCESSION: MSBNK-BAFG-CSL23111011767
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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-9300000000-a9101821b29581bf0460
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
37.0078 1.1 164
38.0149 0.6 89
39.0231 3.8 566
42.0346 0.9 134
50.0154 2.3 342
51.0231 6.7 999
52.0307 0.6 89
56.0499 1.1 164
61.0069 1.1 164
62.0148 2.3 342
63.0227 4.2 626
65.0387 5.6 834
67.0402 0.4 59
74.0151 2.5 372
75.0225 1.5 223
76.0306 1.9 283
77.0389 5.1 760
78.0469 1.3 193
84.0799 0.7 104
86.0138 0.7 104
87.0224 0.7 104
89.039 2.1 313
91.0537 2 298
98.0158 0.9 134
101.0376 0.6 89
102.0462 2.2 328
113.0416 0.5 74
115.0542 2.2 328
126.0453 1.2 178
127.0534 1.3 193
128.0622 0.6 89
139.0572 0.6 89
150.0497 1.5 223
151.0539 1.1 164
152.0597 0.6 89
163.0522 1.9 283
164.0599 0.6 89
176.0589 0.6 89
186.0445 0.4 59
187.0524 0.9 134
200.0649 0.5 74
//