ACCESSION: MSBNK-BAFG-CSL23111010776
RECORD_TITLE: Octrizole; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0006-5920000000-f59753e50766b31e6d02
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  65.0455 5.5 289
  77.0439 1.5 78
  79.0582 1.6 84
  80.0544 0.6 31
  91.0573 3.6 189
  92.0536 19 999
  93.036 0.7 36
  103.0574 1.2 63
  105.0503 0.6 31
  105.0728 4.2 220
  106.0811 0.8 42
  107.0527 1.8 94
  115.0562 0.5 26
  117.0584 0.6 31
  119.0547 2.6 136
  120.0566 3 157
  121.0702 0.4 21
  128.0644 0.9 47
  129.0735 0.7 36
  133.0649 5.8 304
  134.0749 3.4 178
  139.0557 0.6 31
  140.0456 0.6 31
  153.0788 0.5 26
  154.0666 1.5 78
  155.0735 1 52
  156.0797 0.6 31
  165.0703 1.2 63
  166.0635 0.8 42
  167.0722 3 157
  168.0745 1.5 78
  179.0887 0.5 26
  180.0807 1.6 84
  181.0634 0.9 47
  181.0833 0.8 42
  182.0965 1 52
  183.0689 2.9 152
  184.0757 0.7 36
  191.0737 1.1 57
  192.0769 1 52
  193.086 0.9 47
  196.0755 2.2 115
  196.1132 0.4 21
  208.0694 0.7 36
  208.1151 0.7 36
  209.0833 2.1 110
  210.0905 3.5 184
  211.0755 1 52
  212.0807 0.9 47
  223.0995 0.7 36
  224.1087 1.6 84
  238.0958 1.8 94
  252.1142 3.4 178
  253.1176 0.4 21
//