MassBank Record: MSBNK-BAFG-CSL23111011755
ACCESSION: MSBNK-BAFG-CSL23111011755
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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-7900000000-f600ac0d48ebafc1111b
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
39.0229 1.9 33
41.0387 0.6 10
42.034 1.7 30
44.05 1.1 19
51.0232 2.2 39
56.0498 1.6 28
63.0227 1.8 32
65.0389 23 409
67.0413 1.1 19
68.0496 1.4 24
75.0232 0.7 12
77.0389 19.8 352
78.0467 2.4 42
79.054 2.9 51
80.0484 1.3 23
82.065 3.5 62
84.0816 0.9 16
89.0395 2.1 37
91.0545 56.1 999
101.04 1.2 21
102.0462 6.3 112
103.054 5.9 105
105.0709 2.7 48
115.0544 20.8 370
116.0587 0.9 16
117.058 1.1 19
117.0713 1.4 24
126.0462 2.5 44
127.0546 12.5 222
128.0625 50 890
129.0694 1.6 28
130.0681 1.2 21
139.0549 1 17
141.0699 2.7 48
150.0489 0.6 10
151.0565 2.5 44
152.0627 9 160
163.0558 0.7 12
164.0623 1.2 21
165.0703 14.8 263
176.0642 1 17
178.0789 4.3 76
189.0695 3 53
190.0787 0.8 14
191.0891 1.1 19
200.0625 0.7 12
202.0788 3.6 64
203.08 0.9 16
//