MassBank Record: MSBNK-EPA-ENTACT_AGILENT001935
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001935
RECORD_TITLE: N-Butyl-p-toluenesulfonamide; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: N-Butyl-p-toluenesulfonamide
CH$NAME: DTXSID7042198
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H17NO2S
CH$EXACT_MASS: 227.0979995243
CH$SMILES: CC1C=CC(=CC=1)S(=O)(=O)NCCCC
CH$IUPAC: InChI=1S/C11H17NO2S/c1-3-4-9-12-15(13,14)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3
CH$LINK: CAS
1907-65-9
CH$LINK: INCHIKEY
RQUXYBHREKXNKT-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:61285
AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0907230726
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-03fr-9850000000-c7788ecd127a0c1bcd14
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
59.013853 5.063802 50
63.962449 52.40816 523
64.970274 100 999
65.003288 1.452366 14
79.981173 1.498842 14
91.055324 5.995031 59
91.981173 4.042913 40
106.045784 1.749803 17
106.066223 19.098553 190
107.050238 3.142877 31
118.033208 1.172034 11
134.028123 1.647406 16
136.019273 1.607878 16
136.043773 19.998201 199
138.014484 1.491585 14
155.017224 46.203457 461
155.050238 1.369566 13
160.113173 17.109917 170
162.105014 1.063773 10
162.128823 15.107441 150
170.006993 1.398917 13
170.028123 19.790171 197
226.090723 99.527211 994
//