ACCESSION: MSBNK-Eawag-EQ279806
RECORD_TITLE: 1-Methyl-1,2,3-benzotriazole; LC-ESI-QFT; MS2; CE: 90; 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 2798

CH$NAME: 1-Methyl-1,2,3-benzotriazole
CH$NAME: 1-methylbenzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇N₃
CH$EXACT_MASS: 133.06400
CH$SMILES: CN1C2=CC=CC=C2N=N1
CH$IUPAC: InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
CH$LINK: CAS 13351-73-0
CH$LINK: PUBCHEM CID:25902
CH$LINK: INCHIKEY HXQHRUJXQJEGER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24133
CH$LINK: COMPTOX DTXSID40158150

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 2.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 164.9845
MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713
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$SPLASH: splash10-0adi-9200000000-f06cd414c473448b7f0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.88
  56.0495 C3H6N+ 1 56.0495 0.61
  65.0385 C5H5+ 1 65.0386 -0.87
  70.0651 C4H8N+ 1 70.0651 0.06
  72.0444 C3H6NO+ 1 72.0444 0.83
  79.0543 C6H7+ 1 79.0542 0.42
  95.0493 C6H7O+ 1 95.0491 1.35
  105.0448 C6H5N2+ 1 105.0447 0.34
  106.0651 C7H8N+ 1 106.0651 -0.05
  107.0493 C7H7O+ 1 107.0491 1.39
  134.0712 C7H8N3+ 1 134.0713 -0.33
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0385 1264.2 259
  56.0495 2373.1 486
  65.0385 377.4 77
  70.0651 402.3 82
  72.0444 3988 818
  79.0543 4868.7 999
  95.0493 1946.5 399
  105.0448 1875.5 384
  106.0651 1444.4 296
  107.0493 286.6 58
  134.0712 1326 272
//