ACCESSION: MSBNK-Eawag-EQ279105
RECORD_TITLE: 1H-Benzotriazole, 4(or 5)-methyl-; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0059-9700000000-fd4e60dd632ea02c1621
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0228 C4H3+ 1 51.0229 -1.89
53.0386 C4H5+ 1 53.0386 0.25
54.0338 C3H4N+ 1 54.0338 0.08
55.0179 C3H3O+ 1 55.0178 0.16
63.0229 C5H3+ 1 63.0229 -0.9
65.0385 C5H5+ 1 65.0386 -0.72
66.0339 C4H4N+ 1 66.0338 0.52
66.0464 C5H6+ 1 66.0464 -0.18
67.0416 C4H5N+ 1 67.0417 -0.16
77.0385 C6H5+ 1 77.0386 -0.73
78.0338 C5H4N+ 1 78.0338 -0.07
78.0464 C6H6+ 1 78.0464 -0.41
79.0542 C6H7+ 1 79.0542 -0.59
80.0494 C5H6N+ 1 80.0495 -0.94
81.0335 C5H5O+ 1 81.0335 -0.51
89.0386 C7H5+ 1 89.0386 -0.19
91.0417 C6H5N+ 1 91.0417 0.1
94.0414 C6H6O+ 1 94.0413 0.89
95.0491 C6H7O+ 1 95.0491 -0.01
96.0444 C5H6NO+ 1 96.0444 -0.21
104.0495 C7H6N+ 1 104.0495 0.33
105.0447 C6H5N2+ 1 105.0447 0.24
106.0651 C7H8N+ 1 106.0651 0.04
134.0712 C7H8N3+ 1 134.0713 -0.33
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
50.0151 3021074.2 6
51.0228 3246136.5 7
53.0386 40375264 87
54.0338 1178943.6 2
55.0179 2627823.8 5
63.0229 1018489 2
65.0385 4026780.5 8
66.0339 1795633.6 3
66.0464 9760665 21
67.0416 7968459.5 17
77.0385 113645488 246
78.0338 10000030 21
78.0464 4677866 10
79.0542 422342688 915
80.0494 13516928 29
81.0335 5071907 10
89.0386 7140343 15
91.0417 3101141.8 6
94.0414 2013517.9 4
95.0491 159842496 346
96.0444 14574545 31
104.0495 2460572.8 5
105.0447 80485576 174
106.0651 127296472 275
134.0712 460784800 999
//
