ACCESSION: MSBNK-Eawag-EQ314751
RECORD_TITLE: Prolinamide; 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 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 NEGATIVE
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 1.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9288
MS$FOCUSED_ION: PRECURSOR_M/Z 113.072
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$SPLASH: splash10-014i-9200000000-4b8d7861e1ed726e7c4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0346 C4H5O- 1 69.0346 0.89
  113.0721 C5H9N2O- 1 113.072 0.92
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  69.0346 2859.4 999
  113.0721 718.8 251
//