MassBank Record: EQ318308



 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ318308
RECORD_TITLE: 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-a59f78665a0e9004eecf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0152 C4H2+ 1 50.0151 1.57 51.023 C4H3+ 1 51.0229 1.64 52.0183 C3H2N+ 1 52.0182 2.2 52.0308 C4H4+ 1 52.0308 0.74 53.0386 C4H5+ 1 53.0386 1.2 54.0464 C4H6+ 1 54.0464 -0.03 62.0151 C5H2+ 1 62.0151 -0.35 63.023 C5H3+ 1 63.0229 1.01 64.0308 C5H4+ 1 64.0308 1.07 65.026 C4H3N+ 1 65.026 0.76 65.0386 C5H5+ 1 65.0386 0.98 66.0464 C5H6+ 1 66.0464 0.58 76.0184 C5H2N+ 1 76.0182 2.82 77.0386 C6H5+ 1 77.0386 0.04 78.0339 C5H4N+ 1 78.0338 0.95 78.0465 C6H6+ 1 78.0464 1.13 79.0543 C6H7+ 1 79.0542 0.42 80.0494 C5H6N+ 1 80.0495 -0.32 91.0418 C6H5N+ 1 91.0417 1.2 92.0495 C6H6N+ 1 92.0495 0.59 93.0336 C6H5O+ 1 93.0335 1.28 95.0492 C6H7O+ 1 95.0491 1.04 96.0447 C5H6NO+ 1 96.0444 3.43 105.0448 C6H5N2+ 1 105.0447 1 120.0445 C7H6NO+ 1 120.0444 0.58 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 50.0152 5037690 229 51.023 21970120 999 52.0183 1456591.9 66 52.0308 244039 11 53.0386 2193621.8 99 54.0464 459178.3 20 62.0151 136192.2 6 63.023 4167761.8 189 64.0308 2938638.8 133 65.026 1286083.2 58 65.0386 2451546.5 111 66.0464 287996 13 75.0229 278566.5625 12 76.0184 130091.7 5 77.0386 8454792 384 78.0339 1367559.9 62 78.0465 2144544.2 97 79.0543 464127.5 21 80.0494 117111.9 5 91.0418 4258733 193 92.0495 564374.9 25 93.0336 143138.9 6 95.0492 7404865.5 336 96.0447 134576.7 6 105.0448 3684823 167 120.0445 684437.4 31 //