ACCESSION: MSBNK-Keio_Univ-KO001987
RECORD_TITLE: Undecanoic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-052f-9000000000-4a1e2f342d24eb6ec79e
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  40.800 14851.5 333
  42.300 19802.0 444
  44.900 34653.5 777
  59.100 44554.5 999
  79.100 29703.0 666
//