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MassBank Record: MSBNK-Eawag-EQ318302

1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ318302
RECORD_TITLE: 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-001i-0900000000-60db2a81cc49d6ff64cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.89
  53.0386 C4H5+ 1 53.0386 0.82
  77.0385 C6H5+ 1 77.0386 -1.12
  79.0542 C6H7+ 1 79.0542 0.3
  91.0543 C7H7+ 1 91.0542 0.59
  93.0574 C6H7N+ 1 93.0573 0.85
  95.0491 C6H7O+ 1 95.0491 -0.01
  104.0495 C7H6N+ 1 104.0495 0.43
  105.0448 C6H5N2+ 1 105.0447 0.91
  106.0652 C7H8N+ 1 106.0651 0.89
  108.0808 C7H10N+ 1 108.0808 0.41
  109.0647 C7H9O+ 1 109.0648 -0.47
  118.0652 C8H8N+ 1 118.0651 0.63
  120.0445 C7H6NO+ 1 120.0444 0.91
  121.0523 C7H7NO+ 1 121.0522 0.78
  132.0557 C7H6N3+ 1 132.0556 0.88
  134.0713 C7H8N3+ 1 134.0713 0.35
  136.0757 C8H10NO+ 1 136.0757 0.22
  164.082 C8H10N3O+ 1 164.0818 0.92
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0228 310425.2 1
  53.0386 1123167.2 3
  77.0385 2561240.2 8
  79.0542 1041461 3
  91.0543 367117.4 1
  93.0574 1799962 5
  95.0491 2887581.2 9
  104.0495 48090756 159
  105.0448 1718518.9 5
  106.0652 2156027.8 7
  108.0808 754095.1 2
  109.0647 353059.3 1
  118.0652 609005.4 2
  120.0445 2026531.5 6
  121.0523 11321676 37
  132.0557 107181848 354
  134.0713 302057408 999
  136.0757 1043417.6 3
  164.082 179302624 593
//

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