ACCESSION: MSBNK-Athens_Univ-AU161801
RECORD_TITLE: Ecgonine-methyl-ester (EME); LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: BASE_PEAK 200.1278
MS$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$SPLASH: splash10-0udi-0090000000-6bb519514639540eac7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  182.117 C10H16NO2+ 1 182.1176 -2.9
  183.1201 C5H17N3O4+ 1 183.1214 -6.94
  200.1278 C10H18NO3+ 1 200.1281 -1.41
  201.1307 C9[13]CH18NO3+ 1 201.1313 -2.98
  202.1332 C8[13]C2H18NO3+ 1 202.1334 -1
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  182.117 61968 76
  183.1201 6604 8
  200.1278 812092 999
  201.1307 69416 85
  202.1332 5936 7
//