ACCESSION: MSBNK-BAFG-CSL23111010775
RECORD_TITLE: Octrizole; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-03k9-1293000000-045183fa15ae83929e66
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  65.0452 1.4 29
  91.0576 0.9 19
  92.054 7.6 160
  93.0374 1.3 27
  105.0734 1.3 27
  107.0523 0.7 14
  107.0638 0.5 10
  119.0532 0.9 19
  120.0576 4.4 92
  121.0685 0.8 16
  129.0704 1.3 27
  133.0681 2 42
  134.0747 5.5 116
  135.0794 1.5 31
  139.0565 0.6 12
  156.0811 1 21
  166.0669 2.5 52
  167.0762 1.1 23
  182.0962 0.9 19
  183.0696 2.5 52
  184.0769 1.8 38
  196.074 0.6 12
  208.11 1.9 40
  208.1232 0.6 12
  209.0934 3.1 65
  210.0911 10.1 213
  211.0725 1.3 27
  212.0812 47.3 999
  224.1071 7.8 164
  225.1167 1.9 40
  238.0973 6.8 143
  252.1124 6.6 139
  253.1189 11.4 240
  266.125 1.2 25
  324.2054 44.2 933
//