MassBank Record: MSBNK-BAFG-CSL23111011754
ACCESSION: MSBNK-BAFG-CSL23111011754
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-002f-5900000000-0bed9802cc6e337d4831
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
42.034 1.1 11
44.0496 1.8 19
56.0495 3.4 36
65.0383 6 63
68.0497 1.6 17
70.0645 1.3 13
77.0388 3.8 40
79.0538 2.9 30
80.0503 1.8 19
82.0654 10.1 107
91.0544 93.8 999
102.0481 1 10
103.054 11.7 124
105.07 18.7 199
115.0552 15.7 167
117.0662 10.3 109
127.0542 11.5 122
128.0623 68 724
129.0698 5.3 56
130.0645 7 74
132.0802 2.8 29
141.0692 4.7 50
142.0783 1 10
143.0859 17.7 188
144.0829 1.7 18
152.0628 8.3 88
155.0598 1.1 11
165.0709 12.7 135
166.0772 6.7 71
167.0855 6.2 66
178.0771 5.4 57
179.0855 2.2 23
181.0993 1.3 13
189.0716 1 10
191.0857 2.9 30
192.0944 1 10
203.0872 2.3 24
204.0944 1.8 19
//