MassBank Record: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00033
ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00033
RECORD_TITLE: 5-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$NAME: 5-Methylbenzotriazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7N3
CH$EXACT_MASS: 133.06400
CH$SMILES: Cc1ccc2c(c1)[nH]nn2
CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
CH$LINK: INCHIKEY
LRUDIIUSNGCQKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8381
CH$LINK: COMPTOX
DTXSID1038743
CH$LINK: PUBCHEM
CID:8705
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$SPLASH: splash10-0fb9-9000000000-b6e2e32ae003748abba4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
39.0224 4816 48
41.0256 1299 13
42.0333 907 9
50.0148 565 6
51.0227 59030 593
52.0180 973 10
52.0302 571 6
53.0385 9044 91
54.0338 2257 23
63.0230 7060 71
64.0309 3714 37
65.0387 2189 22
66.0337 1687 17
66.0460 1916 19
67.0417 4270 43
77.0387 99453 999
78.0339 1669 17
78.0461 2292 23
79.0542 6592 66
80.0494 2231 22
89.0388 924 9
91.0416 5078 51
104.0495 2458 25
//
system version 2.2.6-SNAPSHOT