MassBank Record: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00043
ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00043
RECORD_TITLE: 4-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: 4-Methylbenzotriazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7N3
CH$EXACT_MASS: 133.06400
CH$SMILES: Cc1cccc2c1[nH]nn2
CH$IUPAC: InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
CH$LINK: INCHIKEY
CMGDVUCDZOBDNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
109219
CH$LINK: COMPTOX
DTXSID50274037
CH$LINK: PUBCHEM
CID:122499
AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 134.07128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-0fb9-9000000000-ba00291de62f2d007716
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
39.0224 6575 57
50.0151 1433 12
51.0228 73666 639
53.0385 10682 93
54.0338 2128 18
63.0229 3754 33
64.0307 2235 19
65.0386 4157 36
66.0338 1794 16
66.0462 2722 24
67.0419 4132 36
77.0387 115161 999
78.0338 1966 17
78.0457 2398 21
79.0543 6945 60
80.0496 2254 20
91.0416 2168 19
104.0492 1385 12
//