ACCESSION: MSBNK-Eawag-EQ285353
RECORD_TITLE: Benserazide; 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 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 NEGATIVE
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 0.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 256.094
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0939
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$SPLASH: splash10-000i-3900000000-43ed8993954a8a907fb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0251 C2H3N2O- 1 71.0251 -0.37
  74.0248 C2H4NO2- 1 74.0248 0.11
  81.0345 C5H5O- 1 81.0346 -0.6
  86.036 C2H4N3O- 1 86.036 -0.18
  88.0516 C2H6N3O- 1 88.0516 -0.4
  109.0295 C6H5O2- 1 109.0295 0.06
  118.0623 C3H8N3O2- 1 118.0622 0.59
  125.0244 C6H5O3- 1 125.0244 -0.46
  128.0354 C5H6NO3- 1 128.0353 0.57
  137.0243 C7H5O3- 1 137.0244 -0.49
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  71.0251 65748.9 91
  74.0248 737.9 1
  81.0345 2786.4 3
  86.036 195117.4 270
  88.0516 368398.6 511
  109.0295 549999.5 763
  118.0623 297806.6 413
  125.0244 38281.9 53
  128.0354 1456.6 2
  137.0243 719720.9 999
//