MassBank Record: KW100602



 11-aminoundecanoicacid; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW100602
RECORD_TITLE: 11-aminoundecanoicacid; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1006

CH$NAME: 11-aminoundecanoicacid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H23NO2 CH$EXACT_MASS: 201.1729 CH$SMILES: NCCCCCCCCCCC(O)=O CH$IUPAC: InChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14) CH$LINK: CAS 2432-99-7 CH$LINK: CHEBI 82387 CH$LINK: KEGG C19325 CH$LINK: LIPIDMAPS LMFA01100004 CH$LINK: PUBCHEM CID:17083 CH$LINK: INCHIKEY GUOSQNAUYHMCRU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 16168
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.922 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 202.1799 MS$FOCUSED_ION: PRECURSOR_M/Z 202.1802 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-001i-0900000000-9b6d2c221b6bdfd656b3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 149.1326 C11H17+ 1 149.1325 1.02 167.1428 C11H19O+ 1 167.143 -1.5 184.1692 C11H22NO+ 1 184.1696 -2.26 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 149.1326 1803.1 16 167.1428 1313 12 184.1692 108413.2 999 //