MassBank Record: MSBNK-Fiocruz-FIO00413
ACCESSION: MSBNK-Fiocruz-FIO00413
RECORD_TITLE: N,N-Diethyl-4-hydroxybenzamide; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
DATE: 2016.01.19 (Created 2013.04.08)
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] CB172_N
COMMENT: N-Diethyl-4-hydroxybenzamide_neg_40eV_000031.txt
CH$NAME: N,N-Diethyl-4-hydroxybenzamide
CH$COMPOUND_CLASS: unknown
CH$FORMULA: C11H15NO2
CH$EXACT_MASS: 193.11028
CH$SMILES: CCN(CC)C(=O)c(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3
CH$LINK: CAS
79119-31-6
CH$LINK: CHEMSPIDER
440205
CH$LINK: PUBCHEM
CID:504154
CH$LINK: INCHIKEY
WLRVSRJKZYZCJY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00333421
AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 92.027100
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-6900000000-bd911fd5a87f0251081e
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
92.027100 5832.000000 999
93.034000 1026.000000 176
108.021700 332.000000 57
118.030000 560.000000 96
119.049800 199.000000 34
120.021500 2386.000000 409
121.028200 399.000000 68
146.024800 270.000000 46
147.032400 233.000000 40
148.040300 2228.000000 382
149.043700 198.000000 34
160.040100 210.000000 36
161.047900 125.000000 21
162.056000 721.000000 124
164.071100 128.000000 22
176.071600 1136.000000 195
177.074100 127.000000 22
192.103200 179.000000 31
//
system version 2.2.8-SNAPSHOT