ACCESSION: MSBNK-Eawag-EQ285301
RECORD_TITLE: Benserazide; 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 2853

CH$NAME: Benserazide
CH$NAME: 2-amino-3-hydroxy-N`-(2,3,4-trihydroxybenzyl)propionohydrazide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅N₃O₅
CH$EXACT_MASS: 257.10117
CH$SMILES: O=C(NNCc1c(O)c(O)c(O)cc1)C(N)CO
CH$IUPAC: InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)
CH$LINK: CAS 322-35-0
CH$LINK: KEGG D03082
CH$LINK: PUBCHEM CID:2327
CH$LINK: INCHIKEY BNQDCRGUHNALGH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2237
CH$LINK: COMPTOX DTXSID9022651

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 0.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 182.9024
MS$FOCUSED_ION: PRECURSOR_M/Z 258.1084
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-00di-0900000000-147a530b86fcb416278a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0443 C2H6NO+ 1 60.0444 -1.17
  61.0397 CH5N2O+ 1 61.0396 0.34
  85.0396 C3H5N2O+ 1 85.0396 -0.23
  103.0502 C3H7N2O2+ 1 103.0502 -0.23
  120.0767 C3H10N3O2+ 1 120.0768 -0.11
  132.0768 C4H10N3O2+ 1 132.0768 0.05
  139.0389 C7H7O3+ 1 139.039 -0.36
  241.0821 C10H13N2O5+ 1 241.0819 0.96
  258.1094 C10H16N3O5+ 1 258.1084 3.85
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  60.0443 25415.4 5
  61.0397 16712.4 3
  85.0396 667016.3 151
  103.0502 1010100.8 229
  120.0767 4393991.1 999
  132.0768 52595.2 11
  139.0389 1233629.5 280
  241.0821 8189.6 1
  258.1094 16481.7 3
//