ACCESSION: MSBNK-BAFG-CSL23111017511
RECORD_TITLE: Methylecgonidine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00ko-9000000000-04057557f91cce8caaf6
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  37.007 0.6 37
  38.0148 0.6 37
  39.023 7 431
  41.0385 2.1 129
  42.0336 2.3 141
  44.049 0.8 49
  50.0145 0.5 30
  51.0226 3 185
  53.0382 1.6 98
  56.0495 1.6 98
  59.0128 0.4 24
  63.0227 0.8 49
  65.0383 16.2 999
  66.046 0.8 49
  67.041 0.7 43
  67.0537 0.6 37
  68.0486 0.5 30
  77.0383 7.1 437
  78.0333 0.5 30
  78.0451 0.4 24
  79.0539 2.6 160
  80.0488 1.5 92
  81.0561 0.5 30
  82.0649 0.6 37
  89.0381 6.2 382
  90.0456 6.5 400
  91.0539 10.8 666
  92.0486 0.7 43
  93.0564 0.6 37
  94.0648 1.1 67
  103.0516 0.4 24
  106.0644 4.5 277
  107.0714 1.2 74
  118.0403 0.6 37
  120.0792 0.6 37
//