ACCESSION: MSBNK-Eawag-EQ279109
RECORD_TITLE: 1H-Benzotriazole, 4(or 5)-methyl-; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2791
CH$NAME: 1H-Benzotriazole, 4(or 5)-methyl-
CH$NAME: 4-methyl-2H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H7N3
CH$EXACT_MASS: 133.06400
CH$SMILES: n1nc2c(cccc2[nH]1)C
CH$IUPAC: InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
CH$LINK: CAS
29878-31-7
CH$LINK: PUBCHEM
CID:122499
CH$LINK: INCHIKEY
CMGDVUCDZOBDNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
109219
CH$LINK: COMPTOX
DTXSID50274037
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 5.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 134.0712
MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713
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 1.9.6
PK$SPLASH: splash10-0udi-9000000000-d92696d0f73a956306cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 1 51.0229 0.85
52.0182 C3H2N+ 1 52.0182 0.66
52.0308 C4H4+ 1 52.0308 0.93
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.63
53.9975 C2NO+ 1 53.9974 0.55
54.0338 C3H4N+ 1 54.0338 0.08
54.0465 C4H6+ 1 54.0464 1.27
55.0178 C3H3O+ 1 55.0178 -0.57
56.0496 C3H6N+ 1 56.0495 1.86
62.0151 C5H2+ 1 62.0151 0.14
63.0229 C5H3+ 1 63.0229 0.21
64.0181 C4H2N+ 1 64.0182 -0.55
64.0308 C5H4+ 1 64.0308 0.13
65.0022 C4HO+ 1 65.0022 0.29
65.026 C4H3N+ 1 65.026 0.3
65.0386 C5H5+ 1 65.0386 0.36
66.0339 C4H4N+ 1 66.0338 0.67
66.0464 C5H6+ 1 66.0464 -0.18
67.0417 C4H5N+ 1 67.0417 0.14
75.0229 C6H3+ 1 75.0229 -1.02
77.0386 C6H5+ 1 77.0386 -0.35
78.0338 C5H4N+ 1 78.0338 0.06
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 0.04
80.0495 C5H6N+ 1 80.0495 0.18
81.0335 C5H5O+ 1 81.0335 -0.14
89.0386 C7H5+ 1 89.0386 0.15
91.0417 C6H5N+ 1 91.0417 0.54
92.037 C5H4N2+ 1 92.0369 0.98
94.0414 C6H6O+ 1 94.0413 1.42
95.0492 C6H7O+ 1 95.0491 0.41
96.0443 C5H6NO+ 1 96.0444 -0.63
104.0495 C7H6N+ 1 104.0495 0.33
105.0448 C6H5N2+ 1 105.0447 0.53
106.0416 C7H6O+ 1 106.0413 2.77
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
50.0152 61841352 409
51.023 150785120 999
52.0182 3402984.2 22
52.0308 1209936.8 8
53.0022 5175694 34
53.0386 33928916 224
53.9975 991058.9 6
54.0338 3781123.5 25
54.0465 326808.5 2
55.0178 1294043.1 8
56.0496 310757.6 2
62.0151 3776118.2 25
63.0229 20169024 133
64.0181 1836384.6 12
64.0308 3878419 25
65.0022 5237098 34
65.026 1927054.2 12
65.0386 9448954 62
66.0339 2091082 13
66.0464 3486882 23
67.0417 7237447 47
75.0229 1385301.2 9
77.0386 68598200 454
78.0338 2490997.8 16
78.0464 4856402.5 32
79.0542 5004554.5 33
80.0495 4002637.5 26
81.0335 2660083.2 17
89.0386 1059005.8 7
91.0417 3383023.2 22
92.037 206284.1 1
94.0414 1071419.6 7
95.0492 70794384 469
96.0443 1226458.9 8
104.0495 3467092.5 22
105.0448 39097224 259
106.0416 192695.6 1
//
