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MassBank Record: BML00276

Usnic acid; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML00276
RECORD_TITLE: Usnic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 10.751
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 313
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0823
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03gi-0394000000-23a711c12ce3792a5098
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  103.437 26 23
  105.8617 29 26
  139.0438 25 22
  141.071 31 28
  142.047 43 39
  143.0844 22 20
  145.0638 124 111
  149.0573 22 20
  159.0452 36 32
  159.083 25 22
  160.0514 62 56
  161.0566 111 100
  169.0679 40 36
  170.0726 55 49
  171.0421 116 104
  173.055 41 37
  185.0564 79 71
  186.0276 45 40
  187.0443 46 41
  187.0797 43 39
  188.0431 76 68
  189.0542 300 270
  189.0806 22 20
  199.062 33 30
  203.0745 100 90
  203.9254 25 22
  207.245 24 22
  213.049 118 106
  213.0678 34 31
  214.02 34 31
  214.0344 60 54
  215.034 277 249
  215.0531 36 32
  215.9843 21 19
  216.0411 28 25
  216.0823 23 21
  217.061 45 40
  226.0652 21 19
  229.047 471 424
  231.0136 27 24
  231.0639 568 511
  231.1114 25 22
  240.0361 31 28
  241.0476 141 127
  242.0651 33 30
  243.0259 21 19
  245.0404 45 40
  255.0683 46 41
  257.0421 412 370
  257.1889 24 22
  257.4896 24 22
  259.0549 26 23
  259.0782 23 21
  262.6561 31 28
  268.0323 21 19
  269.0473 155 139
  269.346 21 19
  285.0408 144 129
  286.0508 24 22
  297.0778 41 37
  299.045 24 22
  299.0701 45 40
  306.8661 34 31
  313.0361 1111 999
  313.087 72 65
  313.1148 43 39
  313.1378 27 24
  314.2166 23 21
  327.0465 68 61
  327.1437 52 47
  328.059 196 176
//

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