ACCESSION: MSBNK-Eawag-EQ01163705
RECORD_TITLE: Pramiracetam; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0002-9100000000-2d5b1c2449e87d05d2ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0494 C4H6N+ 1 68.0495 -1.28
  69.0335 C4H5O+ 1 69.0335 0.78
  70.0651 C4H8N+ 1 70.0651 -0.55
  86.0966 C5H12N+ 1 86.0964 1.47
  98.06 C5H8NO+ 1 98.06 -0.72
  102.1279 C6H16N+ 1 102.1277 2.11
  125.071 C6H9N2O+ 1 125.0709 0.18
  128.1433 C8H18N+ 1 128.1434 -0.25
  168.1129 C8H14N3O+ 1 168.1131 -1.48
  169.0971 C8H13N2O2+ 1 169.0972 -0.44
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  68.0494 2136595.8 7
  69.0335 5895781.5 20
  70.0651 31818618 112
  86.0966 8495905 30
  98.06 282093792 999
  102.1279 1331350.1 4
  125.071 1634255.6 5
  128.1433 3924542 13
  168.1129 1713972.4 6
  169.0971 29022572 102
//