ACCESSION: MSBNK-Athens_Univ-AU251402
RECORD_TITLE: Pipamperone; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 5.780 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$FOCUSED_ION: BASE_PEAK 376.2389
MS$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$SPLASH: splash10-004i-0149000000-4b2bf2043d3686cfd67c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.0696 C8H8FN3+ 4 165.0697 -0.47
  166.073 C7[13]CH8FN3+ 1 166.0736 -3.74
  194.0958 C14H12N+ 3 194.0964 -2.97
  262.1225 C18H16NO+ 2 262.1226 -0.54
  291.1499 C19H19N2O+ 3 291.1492 2.34
  292.1528 C18[13]CH19N2O+ 1 292.1531 -1.14
  293.1554 C17[13]C2H19N2O+ 1 293.1564 -3.52
  331.217 C20H28FN2O+ 1 331.218 -3.02
  332.2201 C19[13]CH28FN2O+ 1 332.2219 -5.5
  376.239 C21H31FN3O2+ 1 376.2395 -1.29
  377.2424 C20[13]CH31FN3O2+ 1 377.2434 -2.66
  378.244 C19[13]C2H31FN3O2+ 1 378.2467 -7.16
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  165.0696 137516 158
  166.073 14832 17
  194.0958 10748 12
  262.1225 17360 20
  291.1499 500768 577
  292.1528 84576 97
  293.1554 8776 10
  331.217 68444 78
  332.2201 16756 19
  376.239 866900 999
  377.2424 161380 185
  378.244 19700 22
//