ACCESSION: MSBNK-BAFG-CSL23111019361
RECORD_TITLE: Ecgonine ethyl ester; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Ecgonine ethyl ester
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₁H₁₉NO₃
CH$EXACT_MASS: 213.1365
CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O
CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3
CH$LINK: CAS 70939-97-8
CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.108 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 214.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-015l-9000000000-b1768f9c46b1c34c0c17
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  36.0003 0.1 62
  37.0083 0.3 187
  38.0039 0.1 62
  38.0157 0.3 187
  39.0237 1.6 999
  40.0207 0.1 62
  41.0268 0.2 124
  41.0395 0.6 374
  42.0352 0.7 437
  43.0182 0.2 124
  44.0495 0.1 62
  51.0234 0.5 312
  52.018 0.1 62
  52.0336 0.1 62
  53.0401 0.2 124
  54.0347 0.1 62
  55.0545 0.2 124
  56.0511 0.1 62
  65.0383 0.5 312
  66.0493 0.1 62
  67.0425 1.2 749
  67.0543 0.1 62
  68.0501 1 624
  77.0386 0.4 249
  78.035 0.2 124
  79.0425 0.3 187
  80.0506 0.6 374
  82.066 1 624
  89.0373 0.1 62
  91.0547 0.2 124
  93.0594 0.1 62
  94.0661 0.6 374
  106.0645 0.1 62
//