ACCESSION: MSBNK-Eawag-EQ285304
RECORD_TITLE: Benserazide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-000i-7900000000-ce0ce4287ecbaecc1e1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0448 C2H5N2+ 1 57.0447 0.62
  59.024 CH3N2O+ 1 59.024 0.86
  60.0444 C2H6NO+ 1 60.0444 0.66
  61.0397 CH5N2O+ 1 61.0396 0.5
  65.0386 C5H5+ 1 65.0386 0.05
  68.013 C3H2NO+ 1 68.0131 -0.74
  70.0287 C3H4NO+ 1 70.0287 0
  71.0127 C3H3O2+ 1 71.0128 -0.93
  73.0283 C3H5O2+ 1 73.0284 -1.45
  85.0396 C3H5N2O+ 1 85.0396 -0.34
  93.0334 C6H5O+ 1 93.0335 -0.66
  103.0502 C3H7N2O2+ 1 103.0502 -0.23
  111.044 C6H7O2+ 1 111.0441 -0.5
  120.0767 C3H10N3O2+ 1 120.0768 -0.44
  121.0283 C7H5O2+ 1 121.0284 -0.63
  139.0389 C7H7O3+ 1 139.039 -0.22
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0448 25379.9 12
  59.024 38147 18
  60.0444 220316.9 107
  61.0397 72610 35
  65.0386 98431.1 47
  68.013 10283.3 4
  70.0287 7541.6 3
  71.0127 9614 4
  73.0283 2759.1 1
  85.0396 1909079.6 927
  93.0334 20539.6 9
  103.0502 537055 260
  111.044 135376.1 65
  120.0767 100864 48
  121.0283 111649.4 54
  139.0389 2056447.7 999
//