ACCESSION: MSBNK-BAFG-CSL23111017507
RECORD_TITLE: Methylecgonidine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00ku-9000000000-7de99b444fc6816657d0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  37.0073 1.5 166
  38.0152 1.2 133
  39.0231 8.8 976
  41.0387 1.8 199
  42.0339 1.5 166
  44.0492 0.4 44
  50.0149 0.8 88
  51.0226 3.5 388
  52.031 0.4 44
  53.0381 1.1 122
  56.0497 0.9 99
  62.014 0.4 44
  63.0225 1.5 166
  65.0383 9 999
  66.0463 0.8 88
  67.041 0.5 55
  77.0382 4.2 466
  78.0327 0.7 77
  79.0535 1.4 155
  80.049 0.9 99
  89.0382 4.3 477
  90.0456 1.8 199
  91.0537 2.7 299
  106.0647 1.5 166
//