ACCESSION: MSBNK-Eawag-EQ279106
RECORD_TITLE: 1H-Benzotriazole, 4(or 5)-methyl-; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-004i-9300000000-bf3e8468b4bb49057d37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 0.26
53.0386 C4H5+ 1 53.0386 0.44
54.0338 C3H4N+ 1 54.0338 0.08
55.0179 C3H3O+ 1 55.0178 0.16
56.0495 C3H6N+ 1 56.0495 0.79
63.0229 C5H3+ 1 63.0229 0.21
65.0386 C5H5+ 1 65.0386 -0.25
66.0338 C4H4N+ 1 66.0338 -0.08
66.0464 C5H6+ 1 66.0464 -0.18
67.0416 C4H5N+ 1 67.0417 -0.16
77.0385 C6H5+ 1 77.0386 -0.6
78.0338 C5H4N+ 1 78.0338 -0.2
78.0464 C6H6+ 1 78.0464 0.36
79.0542 C6H7+ 1 79.0542 -0.46
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 1 81.0335 -0.26
89.0386 C7H5+ 1 89.0386 0.04
90.0338 C6H4N+ 1 90.0338 0.16
91.0417 C6H5N+ 1 91.0417 0.21
94.0413 C6H6O+ 1 94.0413 0.25
95.0491 C6H7O+ 1 95.0491 -0.01
96.0444 C5H6NO+ 1 96.0444 -0.21
104.0496 C7H6N+ 1 104.0495 0.81
105.0448 C6H5N2+ 1 105.0447 0.34
106.0651 C7H8N+ 1 106.0651 0.04
134.0713 C7H8N3+ 1 134.0713 -0.1
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
50.0151 7036820 20
51.0229 7587184.5 22
53.0386 59943044 176
54.0338 2123714.2 6
55.0179 3858073 11
56.0495 513032.1 1
63.0229 2047769.5 6
65.0386 8809374 25
66.0338 2617677.2 7
66.0464 13752376 40
67.0416 12089145 35
77.0385 154199696 454
78.0338 12052346 35
78.0464 5914077 17
79.0542 339161056 999
80.0494 18779444 55
81.0335 6853655.5 20
89.0386 8132264.5 23
90.0338 1207538.4 3
91.0417 5822327.5 17
94.0413 3125224.8 9
95.0491 235385408 693
96.0444 13438473 39
104.0496 3374687.2 9
105.0448 125854288 370
106.0651 76226400 224
134.0713 170027920 500
//
