ACCESSION: MSBNK-Eawag-EQ01163703
RECORD_TITLE: Pramiracetam; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11637

CH$NAME: Pramiracetam
CH$NAME: N-[2-[di(propan-2-yl)amino]ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₇N₃O₂
CH$EXACT_MASS: 269.210327104
CH$SMILES: CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C
CH$IUPAC: InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)
CH$LINK: CHEBI 135110
CH$LINK: PUBCHEM CID:51712
CH$LINK: INCHIKEY ZULJGOSFKWFVRX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 46801

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-297
AC$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 1.856 min

MS$FOCUSED_ION: BASE_PEAK 270.2173
MS$FOCUSED_ION: PRECURSOR_M/Z 270.2176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-014i-2920000000-f58275f2966073670f0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0965 C5H12N+ 1 86.0964 0.93
  98.06 C5H8NO+ 1 98.06 -0.17
  102.1278 C6H16N+ 1 102.1277 0.32
  103.1234 C5H15N2+ 1 103.123 3.97
  125.0709 C6H9N2O+ 1 125.0709 -0.43
  126.0548 C6H8NO2+ 1 126.055 -1.15
  128.1432 C8H18N+ 1 128.1434 -1.45
  168.1131 C8H14N3O+ 1 168.1131 -0.12
  169.0971 C8H13N2O2+ 1 169.0972 -0.44
  210.1597 C11H20N3O+ 1 210.1601 -1.95
  211.1441 C11H19N2O2+ 1 211.1441 -0.17
  228.1705 C11H22N3O2+ 1 228.1707 -0.49
  270.2176 C14H28N3O2+ 1 270.2176 0.07
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  86.0965 4501867.5 17
  98.06 75606232 296
  102.1278 10929591 42
  103.1234 940366.8 3
  125.0709 4301318 16
  126.0548 5555255 21
  128.1432 13500243 52
  168.1131 1978493.6 7
  169.0971 254940928 999
  210.1597 4788023 18
  211.1441 1051092.6 4
  228.1705 17142982 67
  270.2176 44926376 176
//