ACCESSION: MSBNK-Eawag-EQ279104
RECORD_TITLE: 1H-Benzotriazole, 4(or 5)-methyl-; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-001i-4900000000-973ed60495e2643b8e95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0229 C4H3+ 1 51.0229 -1.11
53.0386 C4H5+ 1 53.0386 0.06
55.0179 C3H3O+ 1 55.0178 0.34
65.0385 C5H5+ 1 65.0386 -0.87
66.0338 C4H4N+ 1 66.0338 -0.24
66.0464 C5H6+ 1 66.0464 -0.33
67.0417 C4H5N+ 1 67.0417 0.29
77.0385 C6H5+ 1 77.0386 -0.73
78.0338 C5H4N+ 1 78.0338 -0.46
78.0464 C6H6+ 1 78.0464 -0.53
79.0542 C6H7+ 1 79.0542 -0.46
80.0494 C5H6N+ 1 80.0495 -1.07
81.0334 C5H5O+ 1 81.0335 -0.63
89.0385 C7H5+ 1 89.0386 -0.52
91.0416 C6H5N+ 1 91.0417 -0.12
94.0414 C6H6O+ 1 94.0413 0.57
95.0491 C6H7O+ 1 95.0491 -0.01
96.0444 C5H6NO+ 1 96.0444 -0.31
104.0494 C7H6N+ 1 104.0495 -0.82
105.0448 C6H5N2+ 1 105.0447 0.34
106.0651 C7H8N+ 1 106.0651 0.04
134.0712 C7H8N3+ 1 134.0713 -0.4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
50.0151 1142816.4 1
51.0229 1318833.1 1
53.0386 18116106 18
55.0179 1163244.1 1
65.0385 2129987.8 2
66.0338 1000192.2 1
66.0464 4888198 4
67.0417 2825378.5 2
77.0385 48469220 49
78.0338 5323504 5
78.0464 3034574 3
79.0542 340306848 347
80.0494 8672447 8
81.0334 2222171.2 2
89.0385 3732372.5 3
91.0416 1118555.1 1
94.0414 1234870.8 1
95.0491 71134016 72
96.0444 8919525 9
104.0494 2316924.5 2
105.0448 34983376 35
106.0651 137884272 140
134.0712 979496256 999
//
