ACCESSION: MSBNK-Antwerp_Univ-AN124905
RECORD_TITLE: 5,6-Dimethylbenzotriazole; LC-ESI-QTOF; MS2; CE: 25eV; 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 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1448
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.114 min
MS$FOCUSED_ION: BASE_PEAK 148.0869
MS$FOCUSED_ION: PRECURSOR_M/Z 148.0869
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 129513.52
MS$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$SPLASH: splash10-004i-9200000000-6834f644483bbf13bc72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0149 C4H2+ 1 50.0151 -4.01
51.0234 C4H3+ 1 51.0229 9.67
53.0388 C4H5+ 1 53.0386 3.8
54.0333 C3H4N+ 1 54.0338 -10.05
56.0487 C3H6N+ 1 56.0495 -13.58
65.0385 C5H5+ 1 65.0386 -1.85
66.0469 C5H6+ 1 66.0464 7.71
67.0545 C5H7+ 1 67.0542 3.46
68.0492 C4H6N+ 1 68.0495 -4.73
77.0389 C6H5+ 1 77.0386 4.2
78.0461 C6H6+ 1 78.0464 -3.28
79.0408 C5H5N+ 1 79.0417 -10.54
79.0537 C6H7+ 1 79.0542 -6.55
80.0492 C5H6N+ 1 80.0495 -3.02
81.0567 C5H7N+ 1 81.0573 -7.35
91.0545 C7H7+ 1 91.0542 2.74
92.0492 C6H6N+ 1 92.0495 -2.98
93.0572 C6H7N+ 1 93.0573 -0.85
93.0696 C7H9+ 1 93.0699 -3.3
94.0645 C6H8N+ 1 94.0651 -6.28
102.0463 C8H6+ 1 102.0464 -0.55
103.0549 C8H7+ 1 103.0542 6.07
104.0493 C7H6N+ 1 104.0495 -2
105.0574 C7H7N+ 1 105.0573 0.8
117.0564 C8H7N+ 1 117.0573 -7.87
118.0652 C8H8N+ 1 118.0651 0.27
119.0733 C8H9N+ 1 119.073 3.19
120.0806 C8H10N+ 1 120.0808 -1.78
148.0868 C8H10N3+ 1 148.0869 -1.16
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
50.0149 236.6 4
51.0234 2742.3 56
53.0388 1221.8 25
54.0333 250.1 5
56.0487 366.8 7
65.0385 5303.3 108
66.0469 442.6 9
67.0545 919.2 18
68.0492 284.9 5
77.0389 48673.4 999
78.0461 1929.4 39
79.0408 515 10
79.0537 2020.6 41
80.0492 4493.5 92
81.0567 366.6 7
91.0545 15591.5 320
92.0492 863.1 17
93.0572 3705.9 76
93.0696 8093.4 166
94.0645 957.7 19
102.0463 863 17
103.0549 3194.4 65
104.0493 5122.8 105
105.0574 2141.5 43
117.0564 666.2 13
118.0652 3706.7 76
119.0733 1205.6 24
120.0806 1340.4 27
148.0868 7095.2 145
//
