MassBank Record: EQ318307



 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ318307
RECORD_TITLE: 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-0fba-9100000000-ccbdd1f05b8a924a643e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.97 51.023 C4H3+ 1 51.0229 1.24 52.0182 C3H2N+ 1 52.0182 -0.3 53.0386 C4H5+ 1 53.0386 1.01 54.0465 C4H6+ 1 54.0464 1.27 55.0179 C3H3O+ 1 55.0178 0.52 63.0229 C5H3+ 1 63.0229 -0.1 64.0308 C5H4+ 1 64.0308 0.13 65.0261 C4H3N+ 1 65.026 1.38 65.0386 C5H5+ 1 65.0386 0.21 66.0464 C5H6+ 1 66.0464 -0.63 77.0386 C6H5+ 1 77.0386 -0.09 78.0339 C5H4N+ 1 78.0338 0.7 78.0464 C6H6+ 1 78.0464 0.49 79.0542 C6H7+ 1 79.0542 0.17 80.0495 C5H6N+ 1 80.0495 0.3 81.0335 C5H5O+ 1 81.0335 -0.14 91.0417 C6H5N+ 1 91.0417 0.87 92.0495 C6H6N+ 1 92.0495 0.7 93.0336 C6H5O+ 1 93.0335 1.71 93.0575 C6H7N+ 1 93.0573 1.6 94.0413 C6H6O+ 1 94.0413 -0.39 95.0492 C6H7O+ 1 95.0491 0.72 96.0444 C5H6NO+ 1 96.0444 0.1 104.0494 C7H6N+ 1 104.0495 -0.82 105.0448 C6H5N2+ 1 105.0447 0.72 106.0653 C7H8N+ 1 106.0651 1.93 111.0441 C6H7O2+ 1 111.0441 0.49 120.0445 C7H6NO+ 1 120.0444 0.58 134.0714 C7H8N3+ 1 134.0713 0.79 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 50.0151 2638286 148 51.023 16095837 907 52.0182 273792.9 15 53.0386 6547491.5 368 54.0465 159758.6 9 55.0179 148197.8 8 63.0229 1367729.1 77 64.0308 1936728.1 109 65.0261 867952.5 48 65.0386 2652403.2 149 66.0464 605394.9 34 77.0386 15904059 896 78.0339 2752861.2 155 78.0464 4658811 262 79.0542 3725821.8 209 80.0495 180859.2 10 81.0335 768032.8 43 91.0417 7513500 423 92.0495 223104.5 12 93.0336 454216.5 25 93.0575 844290.2 47 94.0413 222256 12 95.0492 17726948 999 96.0444 210596.6 11 104.0494 615723.1 34 105.0448 9842712 554 106.0653 1016315.5 57 111.0441 127340.5 7 120.0445 1952084.8 110 134.0714 1453573.2 81 //