MassBank Record: MSBNK-BAFG-CSL23111011759
ACCESSION: MSBNK-BAFG-CSL23111011759
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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-9600000000-8d4086322ceeea8c31c3
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
37.0074 0.7 40
38.0148 0.9 52
39.023 4.3 249
41.0386 0.7 40
42.0341 1.2 69
44.0499 0.7 40
50.0148 1.8 104
51.023 6.4 371
56.049 1.4 81
62.0157 1.4 81
63.0227 4.1 238
65.0388 17.2 999
67.0409 1 58
68.0493 0.6 34
74.0155 1.7 98
75.023 1.6 92
76.0307 2.1 121
77.0388 13.7 795
78.0467 3.7 214
79.0537 0.7 40
80.0505 0.5 29
82.0651 0.9 52
84.0796 1 58
87.0226 0.6 34
89.0383 3.9 226
91.0548 15.4 894
101.0396 1.4 81
102.0464 7.9 458
103.0537 1.2 69
115.0539 10.6 615
126.0461 4.1 238
127.054 6 348
128.0624 9.5 551
139.0548 2.2 127
141.0702 0.6 34
150.0466 1.7 98
151.0558 2.6 151
152.0607 2.4 139
162.0443 0.4 23
163.0547 2.5 145
164.0601 2.6 151
165.0693 3.7 214
176.0598 1.8 104
177.0746 0.6 34
178.0781 0.7 40
187.0568 0.7 40
188.0625 0.7 40
189.0706 2.1 121
200.0629 1.2 69
201.0689 0.9 52
202.0776 1.4 81
//