ACCESSION: MSBNK-Eawag-EQ318301
RECORD_TITLE: 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-001i-0900000000-2f6fd2fdadc921a99277
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.01
  77.0385 C6H5+ 1 77.0386 -1.12
  79.0542 C6H7+ 1 79.0542 -0.34
  91.0416 C6H5N+ 1 91.0417 -0.12
  91.0543 C7H7+ 1 91.0542 0.37
  93.0574 C6H7N+ 1 93.0573 0.75
  95.0492 C6H7O+ 1 95.0491 0.41
  104.0495 C7H6N+ 1 104.0495 0.43
  105.0448 C6H5N2+ 1 105.0447 1.1
  106.0652 C7H8N+ 1 106.0651 0.7
  108.0809 C7H10N+ 1 108.0808 0.96
  118.0652 C8H8N+ 1 118.0651 0.29
  120.0445 C7H6NO+ 1 120.0444 0.91
  121.0523 C7H7NO+ 1 121.0522 0.87
  132.0557 C7H6N3+ 1 132.0556 0.88
  134.0713 C7H8N3+ 1 134.0713 0.27
  136.0759 C8H10NO+ 1 136.0757 1.25
  164.082 C8H10N3O+ 1 164.0818 0.86
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0386 804507.9 2
  77.0385 2662265 8
  79.0542 854092.6 2
  91.0416 588319.4 1
  91.0543 623745.8 1
  93.0574 1944844.4 5
  95.0492 2817816.2 8
  104.0495 51063368 157
  105.0448 1563345.4 4
  106.0652 2226330 6
  108.0809 816685.8 2
  118.0652 759799.5 2
  120.0445 1819702.2 5
  121.0523 12360417 38
  132.0557 114504280 352
  134.0713 324398400 999
  136.0759 736635.8 2
  164.082 193675024 596
//