MassBank Record: AU169906

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4'-Methyl-alpha-pyrrolidinopropiophenone; LC-ESI-QTOF; MS2; CE: RAMP 18.7-28.0 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU169906
RECORD_TITLE: 4'-Methyl-alpha-pyrrolidinopropiophenone; LC-ESI-QTOF; MS2; CE: RAMP 18.7-28.0 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1699

CH$NAME: 4'-Methyl-alpha-pyrrolidinopropiophenone CH$NAME: 4-MePPP CH$NAME: 1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H19NO CH$EXACT_MASS: 217.1466642 CH$SMILES: Cc1ccc(cc1)C(=O)C(C)N2CCCC2 CH$IUPAC: InChI=1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3 CH$LINK: CAS 1313393-58-6 CH$LINK: PUBCHEM CID:6430745 CH$LINK: INCHIKEY APSJUNFBAXIXLK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4936084 CH$LINK: COMPTOX DTXSID80891438
AC$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 18.7-28.0 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$CHROMATOGRAPHY: RETENTION_TIME 4.899 min AC$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 218.1546 MS$FOCUSED_ION: PRECURSOR_M/Z 218.1539 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-014j-6940000000-2c1acfe4d348e4c8ea53 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0533 C4H7+ 1 55.0542 -16.45 56.0484 C3H6N+ 1 56.0495 -19.05 70.0641 C4H8N+ 1 70.0651 -13.98 71.0683 C3[13]CH8N+ 1 71.069 -10.46 72.0798 C4H10N+ 1 72.0808 -13.9 84.0799 C5H10N+ 1 84.0808 -10.64 91.0536 C7H7+ 1 91.0542 -7.11 93.0694 C7H9+ 1 93.0699 -4.8 98.0964 C6H12N+ 1 98.0964 -0.44 99.0994 C5[13]CH12N+ 1 99.1003 -8.92 105.0698 C8H9+ 1 105.0699 -0.41 115.0531 C9H7+ 1 115.0542 -9.65 117.0693 C9H9+ 1 117.0699 -5.11 118.0729 C8[13]CH9+ 1 118.0738 -7.44 119.0856 C9H11+ 1 119.0855 0.74 120.0887 C8[13]CH11+ 1 120.0894 -6.37 121.0646 C8H9O+ 1 121.0648 -1.22 126.0911 C7H12NO+ 1 126.0913 -1.64 129.0692 C10H9+ 1 129.0699 -4.94 131.0853 C10H11+ 1 131.0855 -2.03 135.0803 C9H11O+ 1 135.0804 -0.98 147.08 C10H11O+ 1 147.0804 -2.99 148.0833 C9[13]CH11O+ 1 148.0843 -7.31 174.1269 C12H16N+ 1 174.1277 -4.95 184.1109 C13H14N+ 1 184.1121 -6.43 185.1192 C13H15N+ 1 185.1199 -4.05 198.1267 C14H16N+ 1 198.1277 -5.19 200.1424 C14H18N+ 1 200.1434 -4.72 203.1295 C13H17NO+ 1 203.1305 -5 216.1378 C14H18NO+ 1 216.1383 -2.35 218.1543 C14H20NO+ 1 218.1539 1.63 219.157 C13[13]CH20NO+ 1 219.1578 -3.64 220.1595 C12[13]C2H20NO+ 1 220.1612 -7.52 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 55.0533 6804 7 56.0484 10972 11 70.0641 146644 157 71.0683 5696 6 72.0798 120724 129 84.0799 80216 86 91.0536 49292 52 93.0694 12116 13 98.0964 866336 931 99.0994 39844 42 105.0698 7528 8 115.0531 10288 11 117.0693 49440 53 118.0729 4848 5 119.0856 929252 999 120.0887 68728 73 121.0646 5460 5 126.0911 7020 7 129.0692 36124 38 131.0853 10436 11 135.0803 4828 5 147.08 549624 590 148.0833 46720 50 174.1269 5656 6 184.1109 5828 6 185.1192 21156 22 198.1267 10172 10 200.1424 18432 19 203.1295 15700 16 216.1378 7136 7 218.1543 749220 805 219.157 139232 149 220.1595 11860 12 //