ACCESSION: MSBNK-Keio_Univ-KO002886
RECORD_TITLE: Fusaric acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-056s-9400000000-ac0792403ae57a729bb6
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  29.300 64356.5 1
  40.900 2698022.5 44
  43.300 84158.5 1
  45.000 1351486.5 22
  46.200 118812.0 2
  55.300 311881.5 5
  57.200 8232681.5 136
  59.100 103960.5 2
  62.900 74257.5 1
  66.800 24752.5 1
  69.800 306931.0 5
  72.300 158416.0 3
  73.200 49505.0 1
  73.800 995050.5 16
  77.900 60658476.5 999
  79.100 74257.5 1
  80.000 534654.0 9
  84.200 331683.5 5
  84.600 49505.0 1
  87.700 54455.5 1
  88.300 222772.5 4
  88.900 480198.5 8
  90.600 19802.0 1
  94.400 19802.0 1
  96.000 33950529.0 559
  98.200 138614.0 2
  99.300 44554.5 1
  100.800 34653.5 1
  101.300 49505.0 1
  106.000 46757472.5 770
  107.100 74257.5 1
  111.100 69307.0 1
  113.100 64356.5 1
  115.400 34653.5 1
  117.100 89109.0 1
  120.000 19802.0 1
  124.200 12559418.5 207
  130.200 44554.5 1
  133.100 39604.0 1
  145.100 69307.0 1
  148.200 29703.0 1
  155.100 14851.5 1
  163.000 69307.0 1
//