MassBank Record: ET320154



 MEF-Glu; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET320154
RECORD_TITLE: MEF-Glu; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]-
DATE: 2016.12.08
AUTHORS: Michael Stravs, Francesco Pomati, Juliane Hollender
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Michael Stravs @ Eawag
PUBLICATION: 
COMMENT: CONFIDENCE Tentative identification only (Level 3)
COMMENT: ALGAE_TP_ID 3201

CH$NAME: MEF-Glu CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H22N2O5 CH$EXACT_MASS: 370.1529 CH$SMILES: O=C(CCC(NC(C1=C(C=CC=C1)NC2=CC=CC(C)=C2C)=O)C(O)=O)O CH$IUPAC: InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27) CH$LINK: INCHIKEY HLEKOHRJHVCEKY-UHFFFAOYSA-N
AC$INSTRUMENT: Q-Exactive + Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13 at 0 min, 87/13 at 5 min, 5/95 at 20 min, 5/95 at 29 min, 87/13 at 29.5 min, 87/13 at 35 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 22.730 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 293.1757 MS$FOCUSED_ION: PRECURSOR_M/Z 369.1456 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.11
PK$SPLASH: splash10-0002-0920000000-42719273f4c59c74a9e0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0139 C2H3O2- 1 59.0139 1.58 84.0456 C4H6NO- 1 84.0455 1.68 92.0508 C6H6N- 1 92.0506 3 102.0562 C4H8NO2- 1 102.0561 1.9 128.0353 C5H6NO3- 1 128.0353 -0.33 166.0637 C9H10O3- 1 166.0635 0.89 179.0875 C14H11- 1 179.0866 4.96 180.0821 C13H10N- 1 180.0819 1.1 192.0819 C14H10N- 1 192.0819 0.04 194.0975 C14H12N- 1 194.0975 -0.32 196.1131 C14H14N- 1 196.1132 -0.35 221.0887 C6H13N4O5- 1 221.0891 -2.17 221.1084 C15H13N2- 1 221.1084 -0.2 222.0931 C15H12NO- 1 222.0924 2.84 239.119 C15H15N2O- 1 239.119 0.23 299.0098 C17H3N2O4- 1 299.0098 -0.01 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 59.0139 2811.2 26 84.0456 12634.3 119 92.0508 2184.5 20 102.0562 2385 22 128.0353 11648.8 110 166.0637 2079.7 19 179.0875 3571.4 33 180.0821 11059.3 104 192.0819 11415.2 107 194.0975 12985.7 122 196.1131 105624.5 999 221.0887 3055.4 28 221.1084 30996.6 293 222.0931 1952 18 239.119 2544.2 24 299.0098 2042.5 19 //