ACCESSION: MSBNK-Athens_Univ-AU251404
RECORD_TITLE: Pipamperone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2514

CH$NAME: Pipamperone
CH$NAME: 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₃₀FN₃O₂
CH$EXACT_MASS: 375.2322054
CH$SMILES: NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
CH$IUPAC: InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)
CH$LINK: CAS 2448-68-2
CH$LINK: CHEBI 78549
CH$LINK: KEGG D02622
CH$LINK: PUBCHEM CID:4830
CH$LINK: INCHIKEY AXKPFOAXAHJUAG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4664
CH$LINK: COMPTOX DTXSID8048369

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.778 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 376.2398
MS$FOCUSED_ION: PRECURSOR_M/Z 376.2395
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0900000000-b91e327bcd96017e9b10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0235 C5H2FN3+ 3 123.0227 5.96
  124.0263 C4[13]CH2FN3+ 1 124.0266 -2.95
  138.1266 C9H16N+ 3 138.1277 -8.08
  165.0701 C8H8FN3+ 3 165.0697 2.43
  166.0733 C7[13]CH8FN3+ 1 166.0736 -1.96
  194.0965 C14H12N+ 3 194.0964 0.39
  262.1233 C15H17FNO2+ 2 262.1238 -1.84
  291.1502 C16H20FN2O2+ 3 291.1503 -0.37
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  123.0235 169104 224
  124.0263 12988 17
  138.1266 22020 29
  165.0701 752292 999
  166.0733 61028 81
  194.0965 24020 31
  262.1233 6792 9
  291.1502 11428 15
//