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MassBank Record: KO001385

Myristic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001385
RECORD_TITLE: Myristic 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 M041

CH$NAME: Myristate
CH$NAME: Myristic acid
CH$NAME: Tetradecanoate
CH$NAME: Tetradecanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H28O2
CH$EXACT_MASS: 228.20893
CH$SMILES: CCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
CH$LINK: CAS 544-63-8
CH$LINK: CHEBI 28875
CH$LINK: CHEMPDB MYR
CH$LINK: KEGG C06424
CH$LINK: NIKKAJI J4.411C
CH$LINK: PUBCHEM SID:8659
CH$LINK: INCHIKEY TUNFSRHWOTWDNC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6021666

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$FOCUSED_ION: PRECURSOR_M/Z 227
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0090000000-2f7bb32e4b42206d851d
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.200 94059.5 1
  85.400 1163367.5 18
  89.400 9901.0 1
  93.000 217822.0 3
  97.300 44554.5 1
  104.400 14851.5 1
  110.800 34653.5 1
  120.900 89109.0 1
  122.500 9901.0 1
  128.900 2554458.0 40
  146.900 19802.0 1
  150.900 19802.0 1
  165.300 232673.5 4
  167.300 69307.0 1
  172.200 54455.5 1
  182.900 163366.5 3
  209.600 59406.0 1
  227.500 63703034.0 999
//

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