ACCESSION: MSBNK-BAFG-CSL23111017516
RECORD_TITLE: Methylecgonidine; LC-ESI-QTOF; MS2; 30 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$NAME: Methylecgonidine
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C₁₀H₁₅NO₂
CH$EXACT_MASS: 181.1103
CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC
CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3
CH$LINK: CAS 43021-26-7
CH$LINK: INCHIKEY MPSNEAHFGOEKBI-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 4.43 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 182.1176
MS$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$SPLASH: splash10-00rx-5900000000-d6b7f9a2ca4e30d92cfa
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  42.0338 2.6 52
  44.0497 1.3 26
  53.0378 0.6 12
  56.0492 0.9 18
  57.057 0.7 14
  59.0126 3.2 64
  59.0487 1.9 38
  65.0382 4.1 82
  67.0538 0.8 16
  77.0379 2.1 42
  79.0537 4.4 88
  81.0696 4.6 92
  82.0648 5.4 108
  90.0456 3.3 66
  91.0541 49.7 999
  92.0616 0.6 12
  93.0326 2.8 56
  93.0689 7.4 148
  94.0649 3.5 70
  97.0637 1.3 26
  105.0691 7.1 142
  106.064 1.4 28
  107.0722 10.3 207
  109.0647 1.9 38
  118.0411 48 964
  119.0485 6.4 128
  120.0802 1 20
  121.088 1.3 26
  122.0586 0.8 16
  122.0762 0.5 10
  122.0959 35.4 711
  123.0796 3.4 68
  133.0641 4.1 82
  150.0904 8 160
  151.074 5.6 112
  164.106 2.8 56
  182.117 30.7 617
//