ACCESSION: MSBNK-Eawag-EQ318309
RECORD_TITLE: 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$LINK: CHEMSPIDER 472332
CH$LINK: COMPTOX DTXSID10337399

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
//