AtMetExpress Development LC-MS

Perk Nr:adp009682.

Polarity:	[POSITIVE]
Retention time:	3.6
m/z:	353
Annotation:
Annotation level:	Unknown
compound:
MS2Ts	19 MS2Ts
KNApSAcK	C18H25O5S1(9):C17H22O4S+CH3O; C14H25O8S1(9):C8H14O3S+C6H10O5; C21H21O5(9):Demethylpraecanson B, Pongachalcone II, Citrunobin C20H19N1O5(8):Berberastine; C20H18NO5; C20H18NO4+O; C17H21O8(7):Bishopantholide; C17H20O8; C17H20O7+O; C17H20O9-O; C14H25O10(4):C8H14O5+C6H10O5; C12H21N2O10(4):C6H10N2O5+C6H10O5; C16H21N2O5S1(3):C16H20N2O6S-O; C20H21N2O4(2):C19H18N2O3+CH3O; C19H17N2O5(2):C18H14N2O4+CH3O; C19H18N2O6-H2O;
in-house MS/MS	DL-3,4-Dihydroxymandelic acid _Ramp5-45 V(9) delta-Tocotrienol_Ramp5-45 V(6) 4-Hydroxybenzoate_Ramp5-45 V(6) Hinokitiol_Ramp5-45 V(5) Sinapoyl malate_Ramp5-45 V(5) alpha-Tocotrienol_Ramp5-45 V(5) Calciferol_Ramp5-45 V(5) Sinapic acid_CE20(4) Sinapic acid_CE20(4) Solasodine_Ramp5-45 V(4) Sinapic acid_CE20(4) N1-Acetylspermine Trihydrochloride_CE30(4) 2-O-Sinapoylmalate(4) 1-O-Sinapoylglucose(4) 4-Nitrophenol_Ramp5-45 V(4) (+-)-alpha-Tocopherol Acetateacid ester_CE30(3) alpha-bisabolol_CE20(3) cis-Nerolidol_CE30(3) (+-)-alpha-Lipoic acid_CE10(3) Farnesol (mixture of isomers)_CE20(3) Unknown PCE#5_phenolic choline(3) Sinapic acid_Ramp5-45 V(3) Ibuprofen_CE20(3) Methyl Jasmonate_CE20(3) Disodium Glycerophoshate 5.5-Hydrate_Ramp5-45 V(3) Ibuprofen_CE10(3) cerulenin_CE20(2) Farnesol (mixture of isomers)_CE30(2) 3,5-Dimethoxycinnamic acid (predominantly trans)_Ramp5-45 V(2) cis-Nerolidol_CE20(2) alpha-bisabolol_CE30(2) cerulenin_CE30(2)
Represetative peak	This peak

eFP visualizaion

Raw chromatograms

MS2Ts

ATH06p04700

ATH06p05285

ATH07p04564

ATH08p05030

ATH08p05349

ATH09p05315

ATH09p05316

ATH11p05722

ATH12p04574

ATH12p04579

ATH12p05371

ATH56p04973

ATH56p05197

ATH57p04565

ATH58p05427

ATH58p05855

ATH59p04633

ATH62p04976

ATH63p04642

Peak intensity data

Sample	1	2	3	4	Average
ATGE_1	0.0026	0.0063	0.0023	0.002	0.0033
ATGE_7	0.0019	0.0088	0.0019	0.0014	0.0035
ATGE_9	0.0021	0.002	0.0023	0.002	0.0021
ATGE_10	0.0015	0.0015	0.0014	0.0014	0.0015
ATGE_12	0.0014	0.0017	0.002	0.0022	0.0018
ATGE_13	0.0015	0.0018	0.0022	0.0017	0.0018
ATGE_14	0.002	0.0019	0.0015	0.0019	0.0018
ATGE_15	0.007	0.0014	0.002	0.0021	0.0031
ATGE_16	0.0018	0.0018	0.0027	0.0017	0.002
ATGE_19	0.0063	0.0037	0.0019	0.0018	0.0034
ATGE_20	0.0019	0.0018	0.0017	0.0018	0.0018
ATGE_21	0.0019	0.0021	0.0017	0.0019	0.0019
ATGE_25	0.0022	0.0028	0.0046	0.0015	0.0028
ATGE_26	0.0019	0.0022	0.002	0.0016	0.0019
ATGE_27	0.0015	0.0016	0.0015	0.002	0.0017
ATGE_28	0.002	0.0018	0.0018	0.0015	0.0018
ATGE_29	0.0016	0.0022	0.0017	0.0016	0.0017
ATGE_32	0.0018	0.0017	0.0015	0.0016	0.0017
ATGE_33	0.0016	0.0018	0.002	0.0021	0.0019
ATGE_39	0.0024	0.002	0.002	0.0017	0.002
ATGE_41	0.0024	0.0015	0.0018	0.0018	0.0019
ATGE_42	0.0018	0.0014	0.0014	0.0019	0.0016
ATGE_45	0.0016	0.0015	0.0017	0.0018	0.0017
ATGE_76	0.0201	0.0017	0.0176	0.002	0.0103
ATGE_77	0.0198	0.0022	0.003	0.0019	0.0067
ATGE_78	0.002	0.0033	0.0014	0.0257	0.0081
ATGE_84	0.0018	0.0019	0.0016	0.0015	0.0017
ATGE_91	0.0184	0.012	0.0079	0.0091	0.0119
ATGE_92	0.0017	0.0103	0.0017	0.0244	0.0095
ATGE_93	0.002	0.002	0.0021	0.0015	0.0019
ATGE_95	0.0021	0.0019	0.0018	0.0015	0.0018
ATGE_96	0.0925	0.1207	0.1258	0.089	0.107
ATGE_97	0.0016	0.0021	0.002	0.0019	0.0019
ATGE_98	0.0015	0.0034	0.0016	0.0015	0.002
ATGE_99	0.0019	0.0013	0.0019	0.0021	0.0018
ATGE_101	0.0018	0.0015	0.0021	0.0018	0.0018