ACCESSION: MSBNK-BAFG-CSL23111017508
RECORD_TITLE: Methylecgonidine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00kf-9400000000-d2663cb47ed4b155a603
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  39.0231 1.4 45
  41.0384 1.3 42
  42.0338 1.6 52
  44.0498 0.9 29
  51.0233 0.8 26
  53.0381 1.3 42
  55.0542 0.4 13
  56.0487 0.9 29
  57.0563 1 32
  59.0127 1.4 45
  59.0487 1.1 35
  65.0385 10.4 339
  67.0537 0.7 22
  68.0494 0.6 19
  77.0383 4.6 150
  79.0535 2.9 94
  80.0486 0.7 22
  81.0574 0.6 19
  81.0691 1.6 52
  82.0641 2 65
  89.0386 1.9 62
  90.0459 7.6 248
  91.054 30.6 999
  92.0519 0.4 13
  93.0331 1.2 39
  93.069 2.2 71
  94.0644 2 65
  97.0634 0.7 22
  105.0695 2 65
  106.0645 4.8 156
  107.0725 6.4 208
  108.0797 0.4 13
  109.0641 0.6 19
  118.0405 12.3 401
  119.0473 1.5 48
  120.0792 1.1 35
  121.0878 0.5 16
  122.0608 0.6 19
  122.0954 7 228
  123.0795 0.9 29
  150.0901 1.8 58
  151.0745 0.5 16
  182.1171 3 97
//