ACCESSION: MSBNK-Eawag-EQ314702
RECORD_TITLE: Prolinamide; LC-ESI-QFT; MS2; CE: 30; 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 3147

CH$NAME: Prolinamide
CH$NAME: 2-pyrrolidinecarboxamide
CH$NAME: 2-Pyrrolidinecarboxamide, (S)-
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₀N₂O
CH$EXACT_MASS: 114.07931
CH$SMILES: O=C(N)C1NCCC1
CH$IUPAC: InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)
CH$LINK: PUBCHEM CID:550774
CH$LINK: INCHIKEY VLJNHYLEOZPXFW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 479142
CH$LINK: COMPTOX DTXSID20973828

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 115.0866
MS$FOCUSED_ION: PRECURSOR_M/Z 115.0866
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$SPLASH: splash10-00di-9200000000-7ce66679f0f850898838
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0496 C4H6N+ 1 68.0495 1.68
  69.07 C5H9+ 1 69.0699 1.06
  70.0651 C4H8N+ 1 70.0651 -0.65
  83.049 C5H7O+ 1 83.0491 -1.46
  115.0866 C5H11N2O+ 1 115.0866 -0.34
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  68.0496 82306.8 1
  69.07 170026.7 2
  70.0651 79449235.7 999
  83.049 91827.9 1
  115.0866 21064907.5 264
//