MassBank Record: EQ318309



 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ318309
RECORD_TITLE: 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3183

CH$NAME: 1-(Methoxymethyl)-1H-benzotriazole CH$NAME: 1-(methoxymethyl)benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H9N3O CH$EXACT_MASS: 163.07456 CH$SMILES: n1nn(c2ccccc12)COC CH$IUPAC: InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3 CH$LINK: CAS 71878-80-3 CH$LINK: PUBCHEM CID:542390 CH$LINK: INCHIKEY QEIXBXXKTUNWDK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 472332
AC$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 180 (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$CHROMATOGRAPHY: RETENTION_TIME 5.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.0818 MS$FOCUSED_ION: PRECURSOR_M/Z 164.0818 MS$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: splash10-0udi-9000000000-9edaca52518b9913e0ff PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0152 C4H2+ 1 50.0151 1.57 51.023 C4H3+ 1 51.0229 1.44 52.0183 C3H2N+ 1 52.0182 1.43 52.0307 C4H4+ 1 52.0308 -0.03 53.0386 C4H5+ 1 53.0386 0.06 54.0464 C4H6+ 1 54.0464 -0.21 62.0151 C5H2+ 1 62.0151 -0.02 63.023 C5H3+ 1 63.0229 0.85 64.0308 C5H4+ 1 64.0308 0.44 65.0261 C4H3N+ 1 65.026 1.68 65.0386 C5H5+ 1 65.0386 0.67 76.0182 C5H2N+ 1 76.0182 0.45 77.0386 C6H5+ 1 77.0386 0.3 78.0339 C5H4N+ 1 78.0338 0.95 78.0464 C6H6+ 1 78.0464 0.11 91.0417 C6H5N+ 1 91.0417 1.09 92.0495 C6H6N+ 1 92.0495 0.16 95.0492 C6H7O+ 1 95.0491 0.93 105.0448 C6H5N2+ 1 105.0447 0.62 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 50.0152 5281540.5 298 51.023 17672860 999 52.0183 2014739.2 113 52.0307 435816.9 24 53.0386 749455.9 42 54.0464 111010.5 6 62.0151 596338.5 33 63.023 6845796.5 386 64.0308 1627232.8 91 65.0261 1230900.5 69 65.0386 1499204.2 84 76.0182 229310.5 12 77.0386 2305611.5 130 78.0339 266223.2 15 78.0464 775014.6 43 91.0417 1261830.2 71 92.0495 119104.4 6 95.0492 1839454.2 103 105.0448 1661548.9 93 //