ACCESSION: MSBNK-BAFG-CSL23111019360
RECORD_TITLE: Ecgonine ethyl ester; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-015c-9000000000-bcc94764cda87cdc5b4b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  35.9998 0.1 52
  37.0083 0.2 105
  38.0031 0.1 52
  38.017 0.2 105
  39.0242 1.4 736
  41.0263 0.2 105
  41.0397 1 525
  42.0347 1 525
  43.0193 0.2 105
  43.0415 0.1 52
  44.0508 0.2 105
  51.0237 0.5 262
  52.0322 0.2 105
  53.0397 0.3 157
  54.0351 0.2 105
  55.0224 0.2 105
  55.0554 0.4 210
  56.0502 0.3 157
  57.0569 0.2 105
  65.0399 1 525
  66.047 0.1 52
  67.0426 1.8 946
  67.0529 0.2 105
  68.05 1 525
  71.0163 0.1 52
  77.0394 0.6 315
  78.0357 0.2 105
  79.0403 0.3 157
  79.0563 0.2 105
  80.0499 0.6 315
  81.0584 0.2 105
  82.0653 1.9 999
  91.0551 0.5 262
  93.0574 0.1 52
  94.0657 1.4 736
  105.0447 0.2 105
  106.0656 0.2 105
//