MassBank Record: MSBNK-Washington_State_Univ-BML00276
ACCESSION: MSBNK-Washington_State_Univ-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
//