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MassBank Record: KO002884

Fusaric 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: KO002884
RECORD_TITLE: Fusaric 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 F013

CH$NAME: Butyl pyridine-2-carboxylate
CH$NAME: 2-Pyridinecarboxylic acid, butyl ester
CH$NAME: Butyl 2-pyridinecarboxylate
CH$NAME: Fusaric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H13NO2
CH$EXACT_MASS: 179.09463
CH$SMILES: CCCCc(c1)cnc(c1)C(O)=O
CH$IUPAC: InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
CH$LINK: PUBCHEM SID:10361560
CH$LINK: INCHIKEY DGMPVYSXXIOGJY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5023085

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

MS$FOCUSED_ION: PRECURSOR_M/Z 180
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900000000-4ee599ce9bbeac3dc6c9
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  36.300 54455.5 1
  45.100 14851.5 1
  45.800 84158.5 1
  54.200 1673269.0 6
  57.100 64356.5 1
  59.300 14851.5 1
  72.100 455446.0 2
  73.200 59406.0 1
  76.300 59406.0 1
  78.100 178218.0 1
  79.200 49505.0 1
  80.300 19802.0 1
  87.100 138614.0 1
  88.300 133663.5 1
  89.000 519802.5 2
  90.800 54455.5 1
  94.200 44554.5 1
  95.900 292079.5 1
  98.900 64356.5 1
  99.700 34653.5 1
  100.900 495050.0 2
  101.400 99010.0 1
  106.000 4445549.0 15
  106.900 1915843.5 6
  108.400 34653.5 1
  112.900 64356.5 1
  116.200 683169.0 2
  117.200 371287.5 1
  118.200 440594.5 1
  119.800 138614.0 1
  121.200 54455.5 1
  124.200 56539660.5 187
  131.000 326733.0 1
  134.200 4217826.0 14
  145.100 193069.5 1
  148.400 435644.0 1
  162.300 297030.0 1
  163.300 30544585.0 101
  180.200 301490400.5 999
//

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