ACCESSION: MSBNK-Antwerp_Univ-AN124906
RECORD_TITLE: 5,6-Dimethylbenzotriazole; LC-ESI-QTOF; MS2; CE: 30eV; 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 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1470
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$FOCUSED_ION: PRECURSOR_INTENSITY 128488.58
MS$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$SPLASH: splash10-004i-9100000000-28af0217efb3c626a9e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0147 C4H2+ 1 50.0151 -7.92
51.0232 C4H3+ 1 51.0229 4.56
52.0301 C4H4+ 1 52.0308 -12.06
53.0251 C3H3N+ 1 53.026 -16.63
53.0389 C4H5+ 1 53.0386 5.88
54.034 C3H4N+ 1 54.0338 2.72
65.0387 C5H5+ 1 65.0386 2.51
66.0462 C5H6+ 1 66.0464 -3.21
67.055 C5H7+ 1 67.0542 12.25
77.0389 C6H5+ 1 77.0386 4.78
78.0463 C6H6+ 1 78.0464 -1.53
79.0541 C6H7+ 1 79.0542 -1.69
80.0496 C5H6N+ 1 80.0495 1.37
81.0583 C5H7N+ 1 81.0573 12.76
91.0544 C7H7+ 1 91.0542 1.42
93.0576 C6H7N+ 1 93.0573 3.72
93.0678 C7H9+ 1 93.0699 -21.79
94.0645 C6H8N+ 1 94.0651 -7.15
102.0452 C8H6+ 1 102.0464 -11.6
103.0539 C8H7+ 1 103.0542 -3.62
104.0494 C7H6N+ 1 104.0495 -0.48
105.0445 C6H5N2+ 1 105.0447 -1.77
105.0574 C7H7N+ 1 105.0573 1.17
117.0575 C8H7N+ 1 117.0573 1.66
118.0652 C8H8N+ 1 118.0651 0.22
119.0728 C8H9N+ 1 119.073 -0.89
120.0822 C8H10N+ 1 120.0808 11.51
148.087 C8H10N3+ 1 148.0869 0.29
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
50.0147 287.2 6
51.0232 10344.2 224
52.0301 329.8 7
53.0251 200.4 4
53.0389 3335.2 72
54.034 862.6 18
65.0387 6367.2 138
66.0462 1361.5 29
67.055 501 10
77.0389 46072 999
78.0463 3064.1 66
79.0541 1133.6 24
80.0496 2458.5 53
81.0583 629.9 13
91.0544 21771.1 472
93.0576 2936.4 63
93.0678 2801 60
94.0645 718.6 15
102.0452 406.4 8
103.0539 2224 48
104.0494 8050.5 174
105.0445 412.7 8
105.0574 1217.6 26
117.0575 629.2 13
118.0652 1970.2 42
119.0728 788 17
120.0822 578.1 12
148.087 1223.5 26
//
