MassBank Record: KO001983

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Undecanoic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001983
RECORD_TITLE: Undecanoic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID U012

CH$NAME: Undecanoate
CH$NAME: 1-Decanecarboxylic acid
CH$NAME: Undecylic acid
CH$NAME: Hendecanoic acid
CH$NAME: n-Undecanoic acid
CH$NAME: Undecanoic acid
CH$NAME: n-Undecylic acid
CH$NAME: n-Undecoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H22O2
CH$EXACT_MASS: 186.161979999999999790816218592226505279541015625
CH$SMILES: CCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
CH$LINK: CAS 112-37-8
CH$LINK: CHEBI 73650
CH$LINK: COMPTOX DTXSID8021690
CH$LINK: INCHIKEY ZDPHROOEEOARMN-UHFFFAOYSA-N
CH$LINK: NIKKAJI J1.993C

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 185
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0900000000-70bc980554bccc2d565f
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.100 89109.0 1
  60.900 54455.5 1
  78.600 14851.5 1
  101.300 49505.0 1
  103.200 133663.5 1
  122.700 49505.0 1
  124.000 79208.0 1
  124.700 173267.5 1
  148.500 54455.5 1
  166.800 44554.5 1
  185.200 615659031.5 999
  203.200 267327.0 1
  357.100 9901.0 1
//