ACCESSION: MSBNK-Eawag-EQ318303
RECORD_TITLE: 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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
//