MassBank Record: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00042
ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00042
RECORD_TITLE: 4-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 20.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V
AC$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$SPLASH: splash10-0059-9500000000-9719a2292753b977874c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
39.0224 1426 15
51.0227 3642 38
53.0384 1419 15
65.0387 1328 14
66.0461 2639 27
67.0418 2108 22
77.0387 96481 999
78.0343 4764 49
79.0544 90927 941
80.0494 3335 35
89.0387 1598 17
91.0414 616 6
106.0651 25643 266
134.0713 95572 990
//
system version 2.2.6-SNAPSHOT