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MassBank Record: BML00269

Usnic 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: BML00269
RECORD_TITLE: Usnic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 10.751
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 328
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0823
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-056r-0079000000-910689424749b20916c9
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  110.7754 22 12
  131.6711 20 10
  144.7703 21 11
  153.3279 24 13
  164.3095 22 12
  171.045 27 14
  199.0802 22 12
  211.0907 23 12
  215.0767 25 13
  231.0641 423 222
  235.7032 25 13
  235.9816 30 16
  250.2893 46 24
  252.8423 29 15
  255.0653 36 19
  257.0711 26 14
  259.0587 1311 688
  259.1042 95 50
  259.1354 24 13
  259.3535 24 13
  283.0661 32 17
  286.0429 28 15
  299.0906 320 168
  301.0714 113 59
  311.8099 34 18
  313.0344 205 108
  315.0831 68 36
  328.0554 1905 999
  328.1022 83 44
  328.1456 42 22
  343.0823 583 306
//

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