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MassBank Record: MSBNK-Eawag-EQ289901

1-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ289901
RECORD_TITLE: 1-Hydroxybenzotriazole; 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 2899

CH$NAME: 1-Hydroxybenzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H5N3O
CH$EXACT_MASS: 135.04326
CH$SMILES: C1=CC=C2C(=C1)N=NN2O
CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H
CH$LINK: CAS 2592-95-2
CH$LINK: PUBCHEM CID:75771
CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 68282
CH$LINK: COMPTOX DTXSID3044627

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

MS$FOCUSED_ION: BASE_PEAK 136.0506
MS$FOCUSED_ION: PRECURSOR_M/Z 136.0505
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$SPLASH: splash10-000i-0900000000-91a35a78ab95221c400f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0181 C3H2N+ 1 52.0182 -1.07
  53.0386 C4H5+ 1 53.0386 1.01
  78.0464 C6H6+ 1 78.0464 0.11
  80.0495 C5H6N+ 1 80.0495 0.18
  91.0417 C6H5N+ 1 91.0417 0.76
  108.0445 C6H6NO+ 1 108.0444 0.65
  119.0479 C6H5N3+ 1 119.0478 1.02
  136.0506 C6H6N3O+ 1 136.0505 0.67
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  52.0181 385595.7 1
  53.0386 3426788.5 9
  78.0464 2070901.5 5
  80.0495 7151590.5 18
  91.0417 21471250 56
  108.0445 383333.5 1
  119.0479 11084610 29
  136.0506 380079968 999
//

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