ACCESSION: MSBNK-Eawag-EQ00304405
RECORD_TITLE: Clofentezine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3044
CH$NAME: Clofentezine
CH$NAME: 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H8Cl2N4
CH$EXACT_MASS: 302.0126016
CH$SMILES: C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl
CH$IUPAC: InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H
CH$LINK: CAS 94-02-0
CH$LINK: CHEBI 39315
CH$LINK: KEGG C18576
CH$LINK: PUBCHEM CID:73670
CH$LINK: INCHIKEY UXADOQPNKNTIHB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66321
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.787 min
MS$FOCUSED_ION: BASE_PEAK 303.0196
MS$FOCUSED_ION: PRECURSOR_M/Z 303.0199
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-001r-0900000000-d424f62a8138b473ebac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.68
  75.0229 C6H3+ 1 75.0229 -0.93
  76.0181 C5H2N+ 1 76.0182 -0.66
  78.0338 C5H4N+ 1 78.0338 -0.78
  92.0494 C6H6N+ 1 92.0495 -0.87
  102.0337 C7H4N+ 1 102.0338 -1.35
  130.0398 C7H4N3+ 1 130.04 -1.41
  138.0103 C7H5ClN+ 1 138.0105 -1.27
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  51.0229 259490.1 49
  75.0229 548654.9 103
  76.0181 112231 21
  78.0338 148081.7 27
  92.0494 156547.4 29
  102.0337 1857882.9 351
  130.0398 5285421.5 999
  138.0103 4158243.2 785
//
