MassBank Record: MSBNK-Fiocruz-FIO00381
ACCESSION: MSBNK-Fiocruz-FIO00381
RECORD_TITLE: N,N-Diethyl-3-methoxybenzamide; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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] CB155_N
COMMENT: N-Diethyl-3-methoxybenzamide_pos_50eV_CB000060.txt
CH$NAME: N,N-Diethyl-3-methoxybenzamide
CH$COMPOUND_CLASS: unknown
CH$FORMULA: C12H17NO2
CH$EXACT_MASS: 207.12593
CH$SMILES: COc(c1)cc(cc1)C(=O)N(CC)CC
CH$IUPAC: InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-7-6-8-11(9-10)15-3/h6-9H,4-5H2,1-3H3
CH$LINK: CAS
62924-93-0
CH$LINK: CHEMSPIDER
582649
CH$LINK: INCHIKEY
YYTOWTFIPGDNDQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80349969
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 50 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$FOCUSED_ION: BASE_PEAK 92.025800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4u-4900000000-c5e50e5edbb81b713a21
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
77.036900 492.000000 88
91.041600 131.000000 23
92.025800 5614.000000 999
93.029100 387.000000 69
94.041300 373.000000 66
95.049000 1468.000000 261
105.044800 5172.000000 920
106.048100 322.000000 57
107.049200 1571.000000 280
108.053400 145.000000 26
119.036900 458.000000 82
125.059900 2541.000000 452
126.063000 167.000000 30
134.060200 1140.000000 203
135.055500 4071.000000 724
136.058600 292.000000 52
//
system version 2.2.8-SNAPSHOT