MassBank Record: MSBNK-BAFG-CSL23111011764
ACCESSION: MSBNK-BAFG-CSL23111011764
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-0006-4910000000-fd2f5eea65235ad86ff5
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
42.0339 0.8 11
44.0498 2.1 31
56.0495 3.7 54
65.039 4.1 60
68.0495 0.9 13
70.0653 1.7 25
77.0383 2.9 42
79.0549 1.2 17
80.0495 1.6 23
82.0656 10.2 150
91.0548 67.6 999
102.046 0.8 11
103.0543 7.3 107
105.0703 17.1 252
115.0553 9.5 140
117.0689 9.4 138
127.0553 8.2 121
128.0628 39.8 588
129.0695 7.1 104
130.0662 5.6 82
131.0871 0.7 10
132.0808 13 192
141.0695 3.6 53
142.0792 1.1 16
143.086 30.2 446
144.0813 1 14
145.088 1.7 25
146.0967 0.9 13
152.0632 5.3 78
155.0839 1.2 17
165.0711 7.8 115
166.0798 5.4 79
167.0863 13 192
172.1083 0.9 13
178.079 3.1 45
179.0882 1.6 23
181.1014 7.5 110
190.0826 0.8 11
191.0869 1.6 23
192.094 1 14
202.0796 0.8 11
203.0846 1.6 23
204.0935 3.1 45
205.1013 1.4 20
207.117 1 14
219.121 0.7 10
250.159 15.6 230
//