ACCESSION: MSBNK-Eawag-EQ279108
RECORD_TITLE: 1H-Benzotriazole, 4(or 5)-methyl-; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0ufs-9100000000-717b036f55af0c72bf57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.85
52.0182 C3H2N+ 1 52.0182 0.66
52.0308 C4H4+ 1 52.0308 0.55
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.63
53.9975 C2NO+ 1 53.9974 0.55
54.0339 C3H4N+ 1 54.0338 0.45
54.0465 C4H6+ 1 54.0464 1.45
55.0179 C3H3O+ 1 55.0178 0.16
56.0495 C3H6N+ 1 56.0495 -0.1
62.0151 C5H2+ 1 62.0151 0.46
63.0229 C5H3+ 1 63.0229 0.06
64.0182 C4H2N+ 1 64.0182 0.38
64.0308 C5H4+ 1 64.0308 0.44
65.0022 C4HO+ 1 65.0022 0.45
65.0261 C4H3N+ 1 65.026 1.68
65.0386 C5H5+ 1 65.0386 0.21
66.0338 C4H4N+ 1 66.0338 0.07
66.0464 C5H6+ 1 66.0464 -0.18
67.0417 C4H5N+ 1 67.0417 0.14
75.0229 C6H3+ 1 75.0229 -0.35
77.0385 C6H5+ 1 77.0386 -0.6
78.0338 C5H4N+ 1 78.0338 -0.07
78.0464 C6H6+ 1 78.0464 -0.28
79.0542 C6H7+ 1 79.0542 -0.21
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 1 81.0335 -0.01
89.0386 C7H5+ 1 89.0386 0.38
90.0338 C6H4N+ 1 90.0338 0.05
91.0417 C6H5N+ 1 91.0417 0.54
92.037 C5H4N2+ 1 92.0369 0.55
94.0413 C6H6O+ 1 94.0413 -0.28
95.0492 C6H7O+ 1 95.0491 0.2
96.0444 C5H6NO+ 1 96.0444 -0.21
104.0495 C7H6N+ 1 104.0495 0.23
105.0448 C6H5N2+ 1 105.0447 0.43
106.0417 C7H6O+ 1 106.0413 4
106.0651 C7H8N+ 1 106.0651 -0.34
134.0712 C7H8N3+ 1 134.0713 -0.77
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
50.0151 46675520 294
51.023 99729240 629
52.0182 1569274 9
52.0308 425704.8 2
53.0022 3404208.5 21
53.0386 60563280 382
53.9975 350685.1 2
54.0339 4390247 27
54.0465 408818 2
55.0179 1915256.8 12
56.0495 378048.7 2
62.0151 1360260.2 8
63.0229 14017857 88
64.0182 1533562.5 9
64.0308 4616431.5 29
65.0022 2415683.8 15
65.0261 1318639.9 8
65.0386 14479293 91
66.0338 3792558.5 23
66.0464 9182522 57
67.0417 14060944 88
75.0229 718659.1 4
77.0385 144011808 909
78.0338 5291184.5 33
78.0464 7279904 45
79.0542 25955488 163
80.0494 7261915 45
81.0335 5681677.5 35
89.0386 3144224.8 19
90.0338 1110697.8 7
91.0417 7396276.5 46
92.037 438879 2
94.0413 2769944.5 17
95.0492 158254896 999
96.0444 2111020.2 13
104.0495 5561082.5 35
105.0448 84369216 532
106.0417 424718.5 2
106.0651 1685268.6 10
134.0712 1210705 7
//
