MassBank Record: MSBNK-BAFG-CSL23111018946
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
//