MassBank Record: MSBNK-BAFG-CSL23111010786
ACCESSION: MSBNK-BAFG-CSL23111010786
RECORD_TITLE: Octrizole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-00kf-7900000000-eb348c4019816f18e197
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
65.0459 10.3 578
77.0432 4.2 235
78.0536 0.5 28
79.0585 2.4 134
80.0531 0.9 50
91.0583 4.2 235
92.0538 17.8 999
93.0375 0.5 28
103.0571 2 112
105.0437 0.6 33
105.0727 3.9 218
106.0796 0.4 22
107.0502 0.9 50
107.0606 0.6 33
115.0579 0.8 44
117.0569 0.7 39
119.0526 2.3 129
119.0639 1.2 67
120.0565 3.1 173
128.0596 0.7 39
129.0732 0.5 28
130.0636 0.7 39
133.0668 4.6 258
134.0736 1.4 78
139.0554 1 56
140.0508 0.4 22
152.0646 0.4 22
153.0697 0.9 50
154.0657 1.7 95
155.0683 0.7 39
156.0764 0.5 28
165.0719 1.7 95
166.0653 1.6 89
167.0721 4.1 230
168.0713 0.8 44
168.0836 0.5 28
180.0818 2.9 162
181.0687 0.8 44
181.0916 0.6 33
182.0649 0.5 28
182.0809 0.5 28
183.0673 2.1 117
184.0763 0.8 44
191.0678 0.6 33
192.0812 0.7 39
194.0722 0.5 28
196.0748 1.6 89
196.1134 0.4 22
208.077 0.7 39
209.0823 2.3 129
210.0906 1 56
223.0974 0.6 33
252.109 0.7 39
//