ACCESSION: MSBNK-Washington_State_Univ-BML00262
RECORD_TITLE: Usnic acid; LC-ESI-QTOF; MS2; CE 10 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 1.456

CH$NAME: Usnic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₆O₇
CH$EXACT_MASS: 344.089603
CH$SMILES: CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O
CH$IUPAC: InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3
CH$LINK: CAS 125-46-2
CH$LINK: CHEMSPIDER 5444
CH$LINK: PUBCHEM CID:5646
CH$LINK: INCHIKEY CUCUKLJLRRAKFN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0040123

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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 10.751
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 343
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0823
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0009000000-2f7a7385c252c9d735eb
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  144.9712 53 5
  231.0684 112 11
  259.0604 579 58
  299.0909 365 36
  301.0717 193 19
  313.0308 73 7
  327.181 56 6
  328.0582 1437 144
  328.1209 72 7
  343.0811 9999 999
//