MassBank Record: MSBNK-Eawag-EA016706
ACCESSION: MSBNK-Eawag-EA016706
RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 167
CH$NAME: 5-Methyl-1H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H7N3
CH$EXACT_MASS: 133.0640
CH$SMILES: c12c(cc(C)cc2)nn[nH]1
CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
CH$LINK: CAS
136-85-6
CH$LINK: PUBCHEM
CID:8705
CH$LINK: INCHIKEY
LRUDIIUSNGCQKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8381
CH$LINK: COMPTOX
DTXSID1038743
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-003r-4900000000-06cb833ac9a8a2791b0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.01
65.0384 C5H5+ 1 65.0386 -3.02
66.0466 C5H6+ 1 66.0464 3.46
67.0417 C4H5N+ 1 67.0417 0.29
77.0386 C6H5+ 1 77.0386 0.82
78.0339 C5H4N+ 1 78.0338 1.34
79.0543 C6H7+ 1 79.0542 1.05
80.0495 C5H6N+ 1 80.0495 0.93
89.0386 C7H5+ 1 89.0386 0.15
91.0418 C6H5N+ 1 91.0417 2.19
95.0492 C6H7O+ 1 95.0491 0.62
96.0443 C5H6NO+ 1 96.0444 -1.04
104.0494 C7H6N+ 1 104.0495 -0.73
105.0448 C6H5N2+ 1 105.0447 0.43
106.0652 C7H8N+ 1 106.0651 0.98
134.0714 C7H8N3+ 1 134.0713 0.94
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
53.0386 57006.8 4
65.0384 23176.4 1
66.0466 32651.4 2
67.0417 55428 4
77.0386 2706369.7 210
78.0339 69665 5
79.0543 3760076.1 292
80.0495 135360.4 10
89.0386 111638.7 8
91.0418 91349.8 7
95.0492 226938.6 17
96.0443 90884 7
104.0494 31998.5 2
105.0448 671181.8 52
106.0652 2185681.3 170
134.0714 12834543.4 999
//