MassBank Record: MSBNK-Washington_State_Univ-BML00620
ACCESSION: MSBNK-Washington_State_Univ-BML00620
RECORD_TITLE: Fusaric acid; LC-ESI-QTOF; MS2; CE 40 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 40 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 118
MS$FOCUSED_ION: PRECURSOR_M/Z 180.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0900000000-50d68a61b14e617c08f1
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
104.0503 47 121
105.0701 44 113
106.0642 41 105
115.049 46 118
115.0546 114 293
117.0546 36 92
117.0624 38 98
117.0709 27 69
118.065 389 999
118.0933 22 56
119.0697 40 103
119.0769 24 62
132.0835 22 56
//