MassBank Record: ET320155



 MEF-Glu; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET320155
RECORD_TITLE: MEF-Glu; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-000y-3900000000-cdd5335fb3a5c80f6365 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0138 C2H3O2- 1 59.0139 -0.3 84.0454 C4H6NO- 1 84.0455 -1.05 91.9751 CO5- 1 91.9751 0.16 92.0507 C6H6N- 1 92.0506 0.93 128.0355 C5H6NO3- 1 128.0353 1.58 179.087 C14H11- 1 179.0866 2.07 180.0823 C13H10N- 1 180.0819 2.11 192.0818 C14H10N- 1 192.0819 -0.51 194.0972 C14H12N- 1 194.0975 -1.5 196.1129 C14H14N- 1 196.1132 -1.21 221.1092 C15H13N2- 1 221.1084 3.6 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 59.0138 3504.6 148 84.0454 6810.7 287 91.9751 1947.5 82 92.0507 8540.8 360 128.0355 2986.8 126 179.087 2089.9 88 180.0823 10266.3 433 192.0818 9452.1 399 194.0972 11181 472 196.1129 23646.7 999 221.1092 3977.7 168 //