MassBank Record: MSBNK-BAFG-CSL23111011768
ACCESSION: MSBNK-BAFG-CSL23111011768
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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-8900000000-74aa5da35aeb62dfe783
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
37.0067 0.5 11
39.0232 2.8 64
41.039 0.9 20
42.0339 1.8 41
44.0493 1.4 32
50.0155 1.2 27
51.0231 4.2 96
56.0495 1.1 25
62.0138 0.5 11
63.0226 2.7 62
65.0388 27.1 622
67.0421 1.3 29
68.0496 1.3 29
74.0154 0.5 11
75.0248 1 22
76.0301 1.2 27
77.0385 20.3 466
78.0457 3.9 89
79.0537 2.4 55
80.0499 0.9 20
82.0653 1.9 43
84.0801 1.9 43
89.0378 4.5 103
91.0543 43.5 999
101.0391 1 22
102.0462 9.3 213
103.054 4.7 107
105.0692 1.5 34
115.0546 20 459
116.0626 0.6 13
117.0678 0.4 9
126.0475 3.4 78
127.054 11.5 264
128.0622 39.3 902
130.0658 0.7 16
139.0543 1.5 34
141.0695 2.1 48
150.0461 0.9 20
151.0553 2.5 57
152.0622 6.5 149
163.0548 1.6 36
164.0634 3.1 71
165.0696 12.9 296
176.0639 2.4 55
177.0664 0.7 16
177.0762 0.5 11
178.0767 3 68
189.0717 4.5 103
190.0737 0.6 13
200.0657 0.6 13
201.0675 0.9 20
202.0788 2.9 66
203.0856 0.7 16
//