MassBank Record: MSBNK-BAFG-CSL23111011758
ACCESSION: MSBNK-BAFG-CSL23111011758
RECORD_TITLE: Azacyclonol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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-9800000000-feae2ef3074fb8f61bdb
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
37.0071 0.5 21
39.023 3.3 142
41.0384 0.6 25
42.0335 1.3 56
44.0496 0.9 38
50.0154 0.9 38
51.0228 4.5 194
56.0489 0.9 38
61.0071 0.4 17
62.0145 1 43
63.0226 3.2 138
65.0387 18.9 817
67.0412 0.9 38
68.0498 0.6 25
74.015 1 43
75.0228 0.9 38
76.0286 1.6 69
77.0387 14.2 614
78.0461 3.7 160
79.0542 1.6 69
80.0492 0.5 21
82.0651 1.2 51
84.0802 1.3 56
89.0386 4.6 198
91.0545 23.1 999
101.0383 1 43
102.0461 8.3 358
103.0532 1.8 77
105.0685 0.8 34
115.0542 13.5 583
117.0697 0.4 17
126.0454 2.7 116
127.0553 8.1 350
128.0617 17.2 743
129.0684 0.4 17
139.0553 1.7 73
141.0701 0.7 30
150.0455 1.7 73
151.0553 2.9 125
152.0632 3.7 160
163.0544 2.1 90
164.0624 2.7 116
165.0713 5.8 250
176.061 2 86
177.0655 0.5 21
178.0789 0.8 34
189.0694 2.7 116
200.0621 1.1 47
201.069 0.7 30
202.0765 2.2 95
//