MassBank Record: AU161804

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Ecgonine-methyl-ester (EME); LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU161804
RECORD_TITLE: Ecgonine-methyl-ester (EME); LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1618

CH$NAME: Ecgonine-methyl-ester (EME) CH$NAME: AC1L9FBF CH$NAME: methyl (3S,4R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H17NO3 CH$EXACT_MASS: 199.1208434 CH$SMILES: COC(=O)[C@@H]1C2CCC(C[C@@H]1O)N2C CH$IUPAC: InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6?,7?,8-,9+/m0/s1 CH$LINK: CAS 7143-09-1 CH$LINK: KEGG C12448 CH$LINK: PUBCHEM CID:443844 CH$LINK: INCHIKEY QIQNNBXHAYSQRY-ABIFROTESA-N CH$LINK: CHEMSPIDER 391939
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.4 min AC$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 200.1275 MS$FOCUSED_ION: PRECURSOR_M/Z 200.1281 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-001i-0900000000-daa82fab29c3bc26425a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0571 C8H7N+ 2 117.0573 -2.13 118.0407 C8H6O+ 1 118.0413 -5.08 119.0484 C8H7O+ 1 119.0491 -6.32 120.0516 C3H8N2O3+ 1 120.0529 -11.48 120.0806 C8H10N+ 2 120.0808 -1.7 122.0584 C7H8NO+ 1 122.06 -13.19 122.0956 C8H12N+ 2 122.0964 -6.88 124.1117 C8H14N+ 2 124.1121 -2.82 125.0591 C7H9O2+ 1 125.0597 -5.06 132.0787 C6H12O3+ 2 132.0781 4.65 134.0606 C8H8NO+ 1 134.06 3.81 135.0665 C8H9NO+ 1 135.0679 -10.47 138.0537 C7H8NO2+ 1 138.055 -9.31 140.1058 C8H14NO+ 1 140.107 -8.28 150.0903 C9H12NO+ 1 150.0913 -7.02 152.0702 C8H10NO2+ 1 152.0706 -2.65 154.0849 C8H12NO2+ 1 154.0863 -8.99 168.1019 C9H14NO2+ 1 168.1019 0.18 182.1166 C10H16NO2+ 1 182.1176 -5.12 183.1201 C5H17N3O4+ 1 183.1214 -6.77 200.1267 C10H18NO3+ 1 200.1281 -6.88 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 117.0571 500 46 118.0407 744 69 119.0484 2360 221 120.0516 304 28 120.0806 472 44 122.0584 1032 96 122.0956 3408 319 124.1117 396 37 125.0591 836 78 132.0787 540 50 134.0606 552 51 135.0665 1212 113 138.0537 548 51 140.1058 520 48 150.0903 2476 231 152.0702 528 49 154.0849 3500 327 168.1019 328 30 182.1166 10668 999 183.1201 1352 126 200.1267 836 78 //