ACCESSION: MSBNK-Antwerp_Univ-AN124911
RECORD_TITLE: 5,6-Dimethylbenzotriazole; LC-ESI-QTOF; MS2; CE: 55eV; R=7000; [M+H]+
DATE: 2021.08.13
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 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1439
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.115 min
MS$FOCUSED_ION: BASE_PEAK 148.0872
MS$FOCUSED_ION: PRECURSOR_M/Z 148.0869
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 62787.85
MS$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$SPLASH: splash10-0ufr-9000000000-69ed93432f58a207694f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0154 C4H2+ 1 50.0151 5.28
51.0236 C4H3+ 1 51.0229 13.26
52.0313 C4H4+ 1 52.0308 10.76
53.0389 C4H5+ 1 53.0386 5.79
54.0349 C3H4N+ 1 54.0338 20.3
63.0227 C5H3+ 1 63.0229 -3.96
65.0392 C5H5+ 1 65.0386 10.19
66.0466 C5H6+ 1 66.0464 2.68
67.0417 C4H5N+ 1 67.0417 0.6
67.0545 C5H7+ 1 67.0542 3.53
74.0157 C6H2+ 1 74.0151 8.29
76.0303 C6H4+ 1 76.0308 -5.33
77.039 C6H5+ 1 77.0386 5.73
78.0347 C5H4N+ 1 78.0338 11.63
80.0497 C5H6N+ 1 80.0495 2.49
91.0545 C7H7+ 1 91.0542 3.5
92.0486 C6H6N+ 1 92.0495 -9.21
93.0578 C6H7N+ 1 93.0573 5
102.0471 C8H6+ 1 102.0464 7.12
103.0536 C8H7+ 1 103.0542 -6.29
104.0498 C7H6N+ 1 104.0495 3.19
118.0652 C8H8N+ 1 118.0651 1.05
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
50.0154 677.3 34
51.0236 19880.3 999
52.0313 1551.5 77
53.0389 2195.4 110
54.0349 956.7 48
63.0227 402.2 20
65.0392 5852.2 294
66.0466 713.8 35
67.0417 434.8 21
67.0545 285.1 14
74.0157 329.9 16
76.0303 585.6 29
77.039 9139.6 459
78.0347 4037.6 202
80.0497 2070.3 104
91.0545 4155.1 208
92.0486 435.7 21
93.0578 945.9 47
102.0471 319.5 16
103.0536 301.8 15
104.0498 3012 151
118.0652 501.1 25
//