ACCESSION: MSBNK-BAFG-CSL23111010785
RECORD_TITLE: Octrizole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-014l-7900000000-989a645bf4de47b4a5b0
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  65.0453 13.9 999
  77.0437 5.4 388
  78.0497 0.7 50
  79.0451 0.4 28
  79.0591 3.2 229
  80.0557 0.9 64
  91.0582 3.9 280
  92.0527 11.3 812
  103.0573 2.1 150
  105.0385 0.5 35
  105.053 0.4 28
  105.0726 3.8 273
  107.0541 0.7 50
  115.0567 1.6 114
  117.0616 0.5 35
  119.0539 1.8 129
  120.0577 2.9 208
  127.0562 1 71
  128.067 1.3 93
  129.0705 0.7 50
  130.0667 0.6 43
  133.0655 3.4 244
  134.0718 0.7 50
  139.0536 1.5 107
  140.0497 0.9 64
  140.0638 0.4 28
  151.0538 0.7 50
  152.0628 0.9 64
  153.0684 0.6 43
  154.0657 2.2 158
  155.0596 0.5 35
  156.0797 0.6 43
  164.0591 0.5 35
  165.0691 1.3 93
  166.0662 1.5 107
  167.0727 4 287
  180.0798 3 215
  181.0637 0.6 43
  181.0883 0.5 35
  182.0611 0.5 35
  183.0672 1.4 100
  191.0721 0.7 50
  192.0806 0.6 43
  193.0743 0.4 28
  194.0912 0.5 35
  196.0742 1 71
  209.0847 1 71
//