ACCESSION: MSBNK-Eawag-EQ285306
RECORD_TITLE: Benserazide; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-000i-9600000000-ab3f3ce953e99425942e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.87
55.0179 C3H3O+ 1 55.0178 1.25
57.0448 C2H5N2+ 1 57.0447 0.8
58.0288 C2H4NO+ 1 58.0287 0.17
59.024 CH3N2O+ 1 59.024 0.86
60.0444 C2H6NO+ 1 60.0444 0.5
61.0397 CH5N2O+ 1 61.0396 0.34
65.0386 C5H5+ 1 65.0386 0.21
68.0131 C3H2NO+ 1 68.0131 -0.15
70.0288 C3H4NO+ 1 70.0287 0.57
71.0127 C3H3O2+ 1 71.0128 -0.93
74.0964 C4H12N+ 1 74.0964 -0.21
83.0491 C5H7O+ 1 83.0491 -0.26
85.0396 C3H5N2O+ 1 85.0396 -0.34
93.0335 C6H5O+ 1 93.0335 -0.44
95.0491 C6H7O+ 1 95.0491 -0.54
103.0502 C3H7N2O2+ 1 103.0502 -0.33
111.044 C6H7O2+ 1 111.0441 -0.5
121.0283 C7H5O2+ 1 121.0284 -0.71
139.0389 C7H7O3+ 1 139.039 -0.58
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0023 8217.2 9
55.0179 2629 2
57.0448 31328.8 35
58.0288 5171.5 5
59.024 77752.7 88
60.0444 354071.3 403
61.0397 53030.5 60
65.0386 781093.8 889
68.0131 25907.3 29
70.0288 8436.2 9
71.0127 10849 12
74.0964 2257.7 2
83.0491 14986.6 17
85.0396 738923.4 841
93.0335 86758.8 98
95.0491 5174.6 5
103.0502 24270.8 27
111.044 268487.9 305
121.0283 428884.9 488
139.0389 877584.9 999
//