MassBank Record: ET320153



 MEF-Glu; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET320153
RECORD_TITLE: MEF-Glu; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-0002-1960000000-3bf156a6f87ea690880a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0138 C2H3O2- 1 59.0139 -0.81 83.0505 C5H7O- 1 83.0502 2.57 84.0454 C4H6NO- 1 84.0455 -0.95 85.0299 C4H5O2- 1 85.0295 4.43 89.1661 C2H21N2O- 1 89.1659 1.72 128.0353 C5H6NO3- 1 128.0353 -0.33 180.0824 C13H10N- 1 180.0819 2.79 194.0973 C14H12N- 1 194.0975 -1.11 196.1131 C14H14N- 1 196.1132 -0.2 221.1085 C15H13N2- 1 221.1084 0.49 222.0923 C15H12NO- 1 222.0924 -0.46 223.1334 C13H19O3- 1 223.134 -2.65 239.1189 C15H15N2O- 1 239.119 -0.53 240.1031 C15H14NO2- 1 240.103 0.53 263.1559 C18H19N2- 1 263.1554 1.89 265.1342 C17H17N2O- 1 265.1346 -1.77 281.1656 C18H21N2O- 1 281.1659 -1.26 299.0109 C17H3N2O4- 1 299.0098 3.46 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 59.0138 7758.3 48 83.0505 2269.1 14 84.0454 15133.1 94 85.0299 2361.3 14 89.1661 1653.6 10 128.0353 24327.8 152 180.0824 2065.7 12 194.0973 6580.6 41 196.1131 159879.3 999 221.1085 42604 266 222.0923 8369.8 52 223.1334 2640.6 16 239.1189 33727.1 210 240.1031 11431.1 71 263.1559 9824.3 61 265.1342 4154 25 281.1656 22826 142 299.0109 3500 21 //