MassBank Record: MSBNK-BAFG-CSL23111010773
ACCESSION: MSBNK-BAFG-CSL23111010773
RECORD_TITLE: Octrizole; 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$NAME: Octrizole
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C20H25N3O
CH$EXACT_MASS: 323.1998
CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2
CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3
CH$LINK: CAS
3147-75-9
CH$LINK: INCHIKEY
IYAZLDLPUNDVAG-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 19.562 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 324.207
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: splash10-01wf-4980000000-943d2afda13860f7a698
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
65.0449 3.9 184
77.0452 0.8 37
79.0593 0.9 42
91.0579 1.3 61
92.0537 21.1 999
93.0376 1.2 56
103.0588 0.7 33
105.072 2.9 137
106.0794 0.6 28
107.0545 2 94
119.0553 2 94
120.0576 6.4 303
121.0647 0.6 28
128.0592 0.5 23
129.0705 1.4 66
133.0649 5.4 255
134.074 9.2 435
135.0827 1 47
139.0569 1.3 61
155.0719 0.5 23
156.0797 1 47
165.0697 0.7 33
166.0672 2.3 108
167.0706 2.4 113
168.0805 0.4 18
180.0824 1.7 80
181.0662 1.8 85
181.0883 1.4 66
182.0957 1.5 71
183.0677 3.2 151
184.0817 1.2 56
191.0727 0.6 28
196.0768 1.8 85
196.1075 1 47
208.1102 1.4 66
209.089 2.8 132
210.0909 8.5 402
211.0753 2.4 113
212.0813 11.2 530
223.1045 0.6 28
224.0769 0.8 37
224.106 5.9 279
225.1112 0.8 37
238.0969 6.4 303
252.113 8.1 383
253.1178 2.3 108
266.1279 0.5 23
324.2015 1.1 52
//