ACCESSION: MSBNK-Keio_Univ-KO001984
RECORD_TITLE: Undecanoic acid; LC-ESI-QQ; MS2; CE:20 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$EXACT_MASS: 186.16198
CH$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: NIKKAJI J1.993C
CH$LINK: INCHIKEY ZDPHROOEEOARMN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021690

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 20 V

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

PK$SPLASH: splash10-000i-0900000000-1923c2ee9004b1a4f217
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.100 94059.5 1
  79.100 44554.5 1
  100.800 74257.5 1
  102.100 99010.0 1
  103.100 198020.0 1
  105.300 24752.5 1
  123.200 49505.0 1
  124.900 59406.0 1
  140.000 24752.5 1
  141.400 59406.0 1
  148.700 14851.5 1
  167.400 495050.0 2
  185.200 276049781.0 999
//