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MassBank Record: BML00612

Fusaric acid; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML00612
RECORD_TITLE: Fusaric acid; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.533

CH$NAME: Fusaric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H13NO2
CH$EXACT_MASS: 179.094629
CH$SMILES: CCCCC1=CN=C(C=C1)C(=O)O
CH$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$LINK: CAS 536-69-6
CH$LINK: CHEMSPIDER 3324
CH$LINK: PUBCHEM CID:3442
CH$LINK: INCHIKEY DGMPVYSXXIOGJY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5023085

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.928
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 134
MS$FOCUSED_ION: PRECURSOR_M/Z 180.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900000000-0e4be4b96a0913a5e1f6
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  105.0704 107 34
  106.0644 262 84
  107.0842 209 67
  115.0537 291 94
  116.059 29 9
  117.069 391 126
  118.0662 182 59
  119.073 304 98
  132.0789 200 64
  133.0818 30 10
  134.0956 3102 999
  134.1319 122 39
  134.175 21 7
  134.2021 48 15
  152.1071 46 15
  162.0917 58 19
  166.1156 27 9
//

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