ACCESSION: MSBNK-Eawag-EQ279107
RECORD_TITLE: 1H-Benzotriazole, 4(or 5)-methyl-; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-004j-9100000000-289c01d8d9d7d416ac8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.66
52.0182 C3H2N+ 1 52.0182 -0.3
53.0386 C4H5+ 1 53.0386 0.63
53.9974 C2NO+ 1 53.9974 -0.37
54.0339 C3H4N+ 1 54.0338 0.64
55.0179 C3H3O+ 1 55.0178 0.34
56.0495 C3H6N+ 1 56.0495 -0.46
63.0229 C5H3+ 1 63.0229 0.06
64.0182 C4H2N+ 1 64.0182 -0.09
64.0307 C5H4+ 1 64.0308 -0.18
65.0022 C4HO+ 1 65.0022 -0.02
65.0386 C5H5+ 1 65.0386 0.21
66.0338 C4H4N+ 1 66.0338 0.07
66.0464 C5H6+ 1 66.0464 0.13
67.0417 C4H5N+ 1 67.0417 -0.01
77.0385 C6H5+ 1 77.0386 -0.6
78.0338 C5H4N+ 1 78.0338 -0.07
78.0464 C6H6+ 1 78.0464 -0.15
79.0542 C6H7+ 1 79.0542 -0.21
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 -0.39
89.0386 C7H5+ 1 89.0386 0.04
90.0339 C6H4N+ 1 90.0338 0.6
91.0417 C6H5N+ 1 91.0417 0.54
92.0371 C5H4N2+ 1 92.0369 2.5
94.0413 C6H6O+ 1 94.0413 0.36
95.0492 C6H7O+ 1 95.0491 0.2
96.0444 C5H6NO+ 1 96.0444 -0.21
104.0495 C7H6N+ 1 104.0495 0.14
105.0448 C6H5N2+ 1 105.0447 0.43
106.0418 C7H6O+ 1 106.0413 4.18
106.0651 C7H8N+ 1 106.0651 0.14
134.0713 C7H8N3+ 1 134.0713 0.12
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
50.0151 26045370 101
51.023 32583564 126
52.0182 765119.8 2
53.0386 79612144 310
53.9974 283198.3 1
54.0339 4633613.5 18
55.0179 4340397.5 16
56.0495 883337.9 3
63.0229 8302833.5 32
64.0182 401656 1
64.0307 2099780 8
65.0022 1170756.6 4
65.0386 15207527 59
66.0338 3992670.8 15
66.0464 14177255 55
67.0417 16769235 65
77.0385 204859152 797
78.0338 10821458 42
78.0464 7861870 30
79.0542 116986096 455
80.0494 15233942 59
81.0335 7227929.5 28
89.0386 6185416 24
90.0339 1171700.6 4
91.0417 9138863 35
92.0371 285149.8 1
94.0413 3319695.8 12
95.0492 256538800 999
96.0444 7168937 27
104.0495 5948255 23
105.0448 130753864 509
106.0418 884373.7 3
106.0651 15720809 61
134.0713 15964740 62
//
