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Kynurenine_Kynurenic_acid.msp
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Name: Kynurenic acid
Synon: $:00in-source
DB#: FiehnHILIC000465
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
Precursor_type: [M+H]+
Spectrum_type: MS2
PrecursorMZ: 190.0498
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
Ion_mode: P
Collision_energy: HCD (NCE 20-30-40%)
Formula: C10H7NO3
MW: 189
ExactMass: 189.04259308399998
Comments: "computed SMILES=C1=CC2=C(C=C1)NC(=CC2=O)C(=O)O" "computed InChI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)" "isotope=M + 0" "scan number=1102" "retention time=6.145667" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed mass accuracy=0.36350472329168265" "computed mass error=-6.908399996063963E-5" "SPLASH=splash10-01ox-0900000000-8bb4ba59c2be4c784835" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
Num Peaks: 10
51.40519 0.146304
51.64487 0.195926
53.96609 0.191252
79.06789 0.161991
133.04967 0.190099
140.81216 0.185617
144.0453 0.321485
162.05499 95.599607
172.03882 0.192468
190.04993 100.000000
Name: Kynurenine
Synon: $:00in-source
DB#: FiehnHILIC000466
InChIKey: YGPSJZOEDVAXAB-QMMMGPOBSA-N
Precursor_type: [M+H]+
Spectrum_type: MS2
PrecursorMZ: 209.0918
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
Ion_mode: P
Collision_energy: HCD (NCE 20-30-40%)
Formula: C10H12N2O3
MW: 208
ExactMass: 208.08479224399997
Comments: "computed SMILES=C1=CC(=C(C=C1)N)C(=O)C[C@@H](C(=O)O)N" "computed InChI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1" "isotope=M + 0" "scan number=1253" "retention time=6.867717" "author=Michael Sa and Megan Showalter" "column=Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)" "computed mass accuracy=1.2829006204672802" "computed mass error=-2.6824399995462045E-4" "SPLASH=splash10-0006-3900000000-75335237efe01c44bf84" "submitter=Megan Showalter (University of California, Davis)" "MoNA Rating=5.0"
Num Peaks: 24
67.70916 0.632913
74.02431 16.129177
74.68593 0.639020
87.04465 0.622443
88.0397 3.422109
88.05368 0.586586
94.06561 100.000000
98.9403 0.672827
99.00801 11.673705
103.03953 0.810280
104.04969 2.437733
118.06535 10.802441
120.03519 1.088545
120.04459 24.520931
132.04427 2.983314
136.07567 48.715308
146.06001 59.189755
150.05498 28.303489
163.08655 10.026928
164.07085 7.325587
174.05501 36.572665
191.55615 0.763168
192.06544 69.476321
209.09201 4.175200