ACCESSION: MSBNK-Athens_Univ-AU251406
RECORD_TITLE: Pipamperone; LC-ESI-QTOF; MS2; CE: Ramp 23.1-34.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.1-34.7 eV
AC$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 5.816 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$FOCUSED_ION: BASE_PEAK 376.2393
MS$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: splash10-016u-3964000000-877886ba9eb4c1386e3f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0538 C4H7+ 1 55.0542 -8.07
70.065 C4H8N+ 2 70.0651 -1.72
98.0607 C5H8NO+ 2 98.06 7.1
99.0639 C4[13]CH8NO+ 1 99.0639 -0.45
123.0234 C5H2FN3+ 3 123.0227 5.48
124.0267 C4[13]CH2FN3+ 1 124.0266 0.44
138.1272 C9H16N+ 2 138.1277 -3.81
165.0702 C13H9+ 3 165.0699 2.04
166.0736 C12[13]CH9+ 1 166.0738 -1.1
167.0764 C11[13]C2H9+ 1 167.0771 -4.1
194.0972 C14H12N+ 3 194.0964 4.16
195.0995 C13[13]CH12N+ 1 195.1003 -4.03
220.1135 C13H15FNO+ 3 220.1132 1.41
262.1236 C18H16NO+ 2 262.1226 3.66
263.1271 C17[13]CH16NO+ 1 263.1265 2.24
291.151 C16H20FN2O2+ 3 291.1503 2.28
292.1543 C15[13]CH20FN2O2+ 1 292.1542 0.28
293.1575 C14[13]C2H20FN2O2+ 1 293.1576 -0.24
331.219 C20H28FN2O+ 2 331.218 2.9
332.2221 C19[13]CH28FN2O+ 1 332.2219 0.46
376.2407 C21H31FN3O2+ 1 376.2395 3.18
377.2436 C20[13]CH31FN3O2+ 1 377.2434 0.69
378.2458 C19[13]C2H31FN3O2+ 1 378.2467 -2.59
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
55.0538 2164 6
70.065 2276 6
98.0607 153200 427
99.0639 9252 25
123.0234 32272 90
124.0267 2568 7
138.1272 12512 34
165.0702 357748 999
166.0736 44468 124
167.0764 2096 5
194.0972 24760 69
195.0995 3164 8
220.1135 3864 10
262.1236 23192 64
263.1271 4908 13
291.151 244184 681
292.1543 53244 148
293.1575 4844 13
331.219 42608 118
332.2221 10156 28
376.2407 161784 451
377.2436 45956 128
378.2458 5232 14
//
