MassBank Record: EQ318303



 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ318303
RECORD_TITLE: 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-001i-0900000000-5ac694fc5e600f186697 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0229 C4H3+ 1 51.0229 -0.52 53.0386 C4H5+ 1 53.0386 0.63 65.0385 C5H5+ 1 65.0386 -0.87 77.0385 C6H5+ 1 77.0386 -0.47 78.0464 C6H6+ 1 78.0464 -0.02 79.0542 C6H7+ 1 79.0542 0.17 81.0335 C5H5O+ 1 81.0335 0.48 91.0416 C6H5N+ 1 91.0417 -0.67 91.0543 C7H7+ 1 91.0542 0.48 93.0573 C6H7N+ 1 93.0573 0.42 95.0492 C6H7O+ 1 95.0491 0.72 104.0495 C7H6N+ 1 104.0495 0.33 105.0448 C6H5N2+ 1 105.0447 0.62 106.0652 C7H8N+ 1 106.0651 0.7 120.0445 C7H6NO+ 1 120.0444 0.83 121.0523 C7H7NO+ 1 121.0522 0.45 132.0557 C7H6N3+ 1 132.0556 0.81 134.0713 C7H8N3+ 1 134.0713 0.27 164.082 C8H10N3O+ 1 164.0818 0.74 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 51.0229 340332.6 1 53.0386 4149213 17 65.0385 258845.6 1 77.0385 8135134 33 78.0464 556243.1 2 79.0542 6839325.5 28 81.0335 290067.4 1 91.0416 635363.1 2 91.0543 680185.2 2 93.0573 2274043.5 9 95.0492 14240028 58 104.0495 32099050 131 105.0448 6769435.5 27 106.0652 9256575 37 120.0445 4881521 20 121.0523 5545858 22 132.0557 52027612 213 134.0713 243472368 999 164.082 18801252 77 //