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MassBank Record: MSBNK-Antwerp_Univ-AN124902

5,6-Dimethylbenzotriazole; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-AN124902
RECORD_TITLE: 5,6-Dimethylbenzotriazole; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
DATE: 2021.08.12
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1249
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 5,6-Dimethylbenzotriazole
CH$NAME: 5,6-Dimethyl-1H-benzotriazole
CH$NAME: 5,6-dimethyl-2H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H9N3
CH$EXACT_MASS: 147.0796
CH$SMILES: CC1=CC2=NNN=C2C=C1C
CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)
CH$LINK: CAS 4184-79-6
CH$LINK: PUBCHEM CID:77849
CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 70242
CH$LINK: COMPTOX DTXSID70881186

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1418
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.151 min

MS$FOCUSED_ION: BASE_PEAK 148.0868
MS$FOCUSED_ION: PRECURSOR_M/Z 148.0869
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 79224.29
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 3.1.1

PK$SPLASH: splash10-0002-2900000000-c591a83a3c98bfa2b74a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.022 C4H3+ 1 51.0229 -18.63
  65.0372 C5H5+ 1 65.0386 -20.99
  66.0334 C4H4N+ 1 66.0338 -7.15
  77.0385 C6H5+ 1 77.0386 -0.88
  78.0465 C6H6+ 1 78.0464 1.22
  80.049 C5H6N+ 1 80.0495 -6.01
  80.0602 C6H8+ 1 80.0621 -22.51
  91.0541 C7H7+ 1 91.0542 -1.14
  92.0498 C6H6N+ 1 92.0495 3.93
  93.0695 C7H9+ 1 93.0699 -4.12
  94.0638 C6H8N+ 1 94.0651 -14.2
  103.0536 C8H7+ 1 103.0542 -6.06
  104.0488 C7H6N+ 1 104.0495 -6.18
  118.0648 C8H8N+ 1 118.0651 -2.61
  119.0734 C8H9N+ 1 119.073 3.87
  120.0808 C8H10N+ 1 120.0808 -0.13
  148.0867 C8H10N3+ 1 148.0869 -1.42
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.022 229.5 4
  65.0372 298.4 5
  66.0334 225.4 4
  77.0385 3751.5 67
  78.0465 385.9 6
  80.049 715.1 12
  80.0602 284.7 5
  91.0541 2844.1 50
  92.0498 264.4 4
  93.0695 5043.4 90
  94.0638 283 5
  103.0536 1714.3 30
  104.0488 548.2 9
  118.0648 245.9 4
  119.0734 344.1 6
  120.0808 2123 37
  148.0867 55916.3 999
//

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