ACCESSION: MSBNK-Eawag-EQ361902
RECORD_TITLE: Ecgonine-methyl-ester (EME); LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3619

CH$NAME: Ecgonine-methyl-ester (EME)
CH$NAME: Ecgonine methyl ester
CH$NAME: Methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₇NO₃
CH$EXACT_MASS: 199.12084
CH$SMILES: CN1C2CCC1C(C(C2)O)C(=O)OC
CH$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
CH$LINK: CAS 6628-20-2
CH$LINK: PUBCHEM CID:251884
CH$LINK: INCHIKEY QIQNNBXHAYSQRY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 220696

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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 loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0udi-0290000000-40c4d2a5aef67def2fe1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0649 C5H8N+ 1 82.0651 -2.26
  100.0756 C5H10NO+ 1 100.0757 -1
  108.0806 C7H10N+ 1 108.0808 -1.44
  124.112 C8H14N+ 1 124.1121 -0.93
  150.0913 C9H12NO+ 1 150.0913 -0.47
  156.1018 C8H14NO2+ 1 156.1019 -0.42
  168.1017 C9H14NO2+ 1 168.1019 -1.16
  182.1174 C10H16NO2+ 1 182.1176 -0.69
  200.1279 C10H18NO3+ 1 200.1281 -1.3
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  82.0649 4104491.5 13
  100.0756 303577.2 1
  108.0806 392448.9 1
  124.112 573122.9 1
  150.0913 965068.9 3
  156.1018 1144417.9 3
  168.1017 2811037 9
  182.1174 80124824 265
  200.1279 301092416 999
//