MassBank Record: EQ318306



 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ318306
RECORD_TITLE: 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-056s-9400000000-3b88111356c70f8e3df9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.03 51.023 C4H3+ 1 51.0229 1.05 53.0386 C4H5+ 1 53.0386 1.01 55.0178 C3H3O+ 1 55.0178 -0.38 64.0307 C5H4+ 1 64.0308 -0.02 65.0386 C5H5+ 1 65.0386 0.67 66.0464 C5H6+ 1 66.0464 -0.48 77.0386 C6H5+ 1 77.0386 0.04 78.0339 C5H4N+ 1 78.0338 0.44 78.0464 C6H6+ 1 78.0464 0.24 79.0543 C6H7+ 1 79.0542 0.42 80.0495 C5H6N+ 1 80.0495 0.18 81.0336 C5H5O+ 1 81.0335 0.85 91.0417 C6H5N+ 1 91.0417 0.87 93.0574 C6H7N+ 1 93.0573 0.64 94.0413 C6H6O+ 1 94.0413 -0.17 95.0492 C6H7O+ 1 95.0491 0.93 96.0444 C5H6NO+ 1 96.0444 -0.21 104.0495 C7H6N+ 1 104.0495 0.33 105.0448 C6H5N2+ 1 105.0447 0.91 106.0652 C7H8N+ 1 106.0651 0.7 111.044 C6H7O2+ 1 111.0441 -0.59 120.0445 C7H6NO+ 1 120.0444 1.08 132.0557 C7H6N3+ 1 132.0556 0.81 134.0713 C7H8N3+ 1 134.0713 0.57 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 50.0151 799102.2 23 51.023 5644481 168 53.0386 10080183 301 55.0178 199947.2 5 64.0307 279617.6 8 65.0386 3273529.8 97 66.0464 817810.4 24 77.0386 24071196 719 78.0339 1819009 54 78.0464 5556111.5 165 79.0543 15556519 464 80.0495 513917.6 15 81.0336 1044749.8 31 91.0417 6067735 181 93.0574 1115045.5 33 94.0413 188284.6 5 95.0492 33440130 999 96.0444 525133.6 15 104.0495 2786179 83 105.0448 17605416 525 106.0652 7843034 234 111.044 112551.1 3 120.0445 4750779 141 132.0557 284203.9 8 134.0713 17921224 535 //