ACCESSION: MSBNK-Eawag-EQ289903
RECORD_TITLE: 1-Hydroxybenzotriazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-000i-2900000000-91e40b899bdb10dbfa64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.01
  63.0227 C5H3+ 1 63.0229 -3.91
  64.0306 C5H4+ 1 64.0308 -2.52
  65.0387 C5H5+ 1 65.0386 1.13
  77.0383 C6H5+ 1 77.0386 -3.07
  78.0464 C6H6+ 1 78.0464 0.49
  80.0495 C5H6N+ 1 80.0495 0.18
  81.0336 C5H5O+ 1 81.0335 1.84
  90.0339 C6H4N+ 1 90.0338 0.94
  91.0417 C6H5N+ 1 91.0417 0.87
  105.0448 C6H5N2+ 1 105.0447 0.43
  106.0526 C6H6N2+ 1 106.0525 0.66
  108.0443 C6H6NO+ 1 108.0444 -0.56
  119.0479 C6H5N3+ 1 119.0478 1.1
  136.0506 C6H6N3O+ 1 136.0505 0.82
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0386 7048410.5 21
  63.0227 576026.6 1
  64.0306 733726.9 2
  65.0387 453859.1 1
  77.0383 477928.1 1
  78.0464 4538438 14
  80.0495 11932017 36
  81.0336 743925 2
  90.0339 626700 1
  91.0417 53520628 165
  105.0448 587978.1 1
  106.0526 732522.6 2
  108.0443 459198.4 1
  109.0523 3254400.5 10
  119.0479 22023302 68
  136.0506 322979840 999
//