
Name: ACar 4:0
Synon: [M]+
Synon: $:00in-source
DB#: LipidBlast000001
InChIKey: QWYFHHGCZUCMBN-UHFFFAOYSA-O
Precursor_type: [M]+
Spectrum_type: MS2
PrecursorMZ: 232.15433
Instrument_type: in-silico QTOF
Instrument: SCIEX 5600
Ion_mode: P
Collision_energy: 45 V
Formula: [C11H22NO4]+
MW: 232
ExactMass: 232.1543346040907
Comments: "SMILES=CCCC(=O)OC(CC(O)=O)C[N+](C)(C)C" "compound class=ACar" "computed SMILES=O=C(O)CC(OC(=O)CCC)C[N+](C)(C)C" "computed InChI=InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/p+1" "retention time=0.51" "collision energy spread=15 V" "author=Tobias Kind, Hiroshi Tsugawa" "computed mass accuracy=2.3431646471704717" "computed mass error=5.439758187435473E-4" "SPLASH=splash10-001r-7090000000-aa12589a2481560ea0d5" "submitter=Tobias Kind (University of California, Davis)" "MoNA Rating=3.6363636363636367"
Num Peaks: 2
85.02841 80.080080
232.1543 100.000000

