ACCESSION: MSBNK-BAFG-CSL23111018946
RECORD_TITLE: Moctamide; 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$NAME: Moctamide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₃₃H₄₇NO
CH$EXACT_MASS: 473.3658
CH$SMILES: CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)C)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C33H47NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33(35)34-32(31-21-18-17-19-22-31)28-30-26-24-29(2)25-27-30/h7-8,10-11,17-19,21-22,24-27,32H,3-6,9,12-16,20,23,28H2,1-2H3,(H,34,35)
CH$LINK: CAS 29619-86-1
CH$LINK: INCHIKEY GSPPFJJUCULBDC-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 19.86 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 474.3721
MS$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$SPLASH: splash10-00kb-0900000000-fd37e99e1ffb132787db
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  67.055 0.5326 13
  69.071 0.6898 18
  77.0401 0.4089 10
  81.0713 0.8358 21
  91.0545 2.0066 52
  95.0859 0.7677 20
  103.0539 3.5044 91
  107.0866 0.4632 12
  109.1019 0.4874 12
  115.0546 1.5481 40
  117.0703 14.2345 371
  135.1161 0.6468 16
  141.0721 0.5767 15
  153.0706 1.8725 48
  165.0699 6.9602 181
  166.0781 1.492 38
  167.0859 6.7813 177
  178.0771 0.6695 17
  179.0863 1.5117 39
  180.0938 13.011 339
  193.0998 1.1534 30
  195.117 38.2478 999
  474.3735 0.9077 23
//