MassBank Record: MSBNK-Washington_State_Univ-BML00269
ACCESSION: MSBNK-Washington_State_Univ-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
//