MassBank Record: MSBNK-Fiocruz-FIO00375
ACCESSION: MSBNK-Fiocruz-FIO00375
RECORD_TITLE: N,N-Diethyl-3,4-dimethoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB154_N
COMMENT: N-Diethyl-3
COMMENT: 4-dimethoxybenzamide_pos_40eV_CB000059.txt
CH$NAME: N,N-Diethyl-3,4-dimethoxybenzamide
CH$COMPOUND_CLASS: unknown
CH$FORMULA: C13H19NO3
CH$EXACT_MASS: 237.13649
CH$SMILES: CCN(CC)C(=O)c(c1)cc(OC)c(OC)c1
CH$IUPAC: InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3
CH$LINK: CAS
70946-18-8
CH$LINK: CHEMSPIDER
687251
CH$LINK: INCHIKEY
ZQTJMIZZICSOBJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID70354880
AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 165.054900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0900000000-e4bf3d796360b3932230
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
79.053200 396.000000 12
92.025700 489.000000 15
94.041500 2321.000000 72
95.048200 504.000000 16
100.076000 1009.000000 32
105.044900 2701.000000 84
107.012900 549.000000 17
109.065000 3737.000000 117
121.028600 1792.000000 56
122.036500 8742.000000 273
123.040000 618.000000 19
135.044300 603.000000 19
137.059800 9454.000000 295
138.063300 721.000000 23
149.023500 660.000000 21
155.070400 3841.000000 120
165.054900 31990.000000 999
166.058200 2846.000000 89
//