ACCESSION: MSBNK-Athens_Univ-AU161805
RECORD_TITLE: Ecgonine-methyl-ester (EME); LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 200.1277
MS$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$SPLASH: splash10-0g5i-0900000000-56c0d97c8ede7a0f5121
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0578 C8H7N+ 1 117.0573 4.41
  119.0493 C8H7O+ 1 119.0491 1.29
  122.0599 C7H8NO+ 1 122.06 -0.98
  122.0949 C5H14O3+ 2 122.0937 9.82
  135.0669 C8H9NO+ 1 135.0679 -7.2
  138.0539 C7H8NO2+ 1 138.055 -7.37
  152.0694 C8H10NO2+ 1 152.0706 -7.82
  154.0851 C8H12NO2+ 1 154.0863 -7.49
  182.1161 C10H16NO2+ 1 182.1176 -8.17
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  117.0578 316 450
  119.0493 392 559
  122.0599 424 605
  122.0949 588 839
  135.0669 360 513
  138.0539 476 679
  152.0694 452 645
  154.0851 496 707
  182.1161 700 999
//