ACCESSION: MSBNK-Athens_Univ-AU251403
RECORD_TITLE: Pipamperone; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.769 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$FOCUSED_ION: BASE_PEAK 376.2391
MS$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$SPLASH: splash10-014i-0930000000-16971bdd44b34aef60a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.023 C10H3+ 3 123.0229 0.45
  138.1265 C9H16N+ 3 138.1277 -8.89
  165.0699 C13H9+ 4 165.0699 0.44
  166.0729 C12[13]CH9+ 1 166.0738 -5.3
  167.076 C11[13]C2H9+ 1 167.0771 -6.52
  194.0963 C14H12N+ 3 194.0964 -0.52
  195.0997 C13[13]CH12N+ 1 195.1003 -2.98
  220.1121 C16H14N+ 3 220.1121 -0.08
  262.1228 C18H16NO+ 2 262.1226 0.8
  263.126 C17[13]CH16NO+ 1 263.1265 -2.19
  291.1503 C19H19N2O+ 3 291.1492 3.96
  292.1527 C18[13]CH19N2O+ 1 292.1531 -1.51
  293.155 C17[13]C2H19N2O+ 1 293.1564 -4.79
  331.2175 C20H28FN2O+ 2 331.218 -1.63
  332.2209 C19[13]CH28FN2O+ 1 332.2219 -3.18
  376.2394 C21H31FN3O2+ 1 376.2395 -0.17
  377.2419 C20[13]CH31FN3O2+ 1 377.2434 -4.02
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  123.023 40600 48
  138.1265 22588 27
  165.0699 828092 999
  166.0729 63412 76
  167.076 4828 5
  194.0963 44168 53
  195.0997 5612 6
  220.1121 7856 9
  262.1228 37604 45
  263.126 5908 7
  291.1503 252872 305
  292.1527 49068 59
  293.155 4944 5
  331.2175 44700 53
  332.2209 10220 12
  376.2394 32712 39
  377.2419 8652 10
//