MassBank Record: ET320152



 MEF-Glu; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET320152
RECORD_TITLE: MEF-Glu; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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: splash10-004l-0294000000-6707d01be082de5bb052 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0141 C2H3O2- 1 59.0139 3.71 83.0505 C5H7O- 1 83.0502 3.22 84.0457 C4H6NO- 1 84.0455 2.86 128.0353 C5H6NO3- 1 128.0353 0.03 196.1127 C14H14N- 1 196.1132 -2.22 221.1081 C15H13N2- 1 221.1084 -1.58 222.0925 C15H12NO- 1 222.0924 0.37 239.1189 C15H15N2O- 1 239.119 -0.34 240.1028 C15H14NO2- 1 240.103 -0.68 263.1558 C18H19N2- 1 263.1554 1.55 265.1342 C17H17N2O- 1 265.1346 -1.54 281.1656 C18H21N2O- 1 281.1659 -1.26 299.0093 C17H3N2O4- 1 299.0098 -1.74 307.1455 C19H19N2O2- 1 307.1452 0.89 325.1559 C19H21N2O3- 1 325.1558 0.32 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 59.0141 2716 31 83.0505 2560.3 29 84.0457 7614 87 128.0353 42236.9 483 196.1127 33749.2 386 221.1081 4214.2 48 222.0925 21976.8 251 239.1189 53390 611 240.1028 69510.7 795 263.1558 12923.7 147 265.1342 2835.7 32 281.1656 64229.2 735 299.0093 7760.2 88 307.1455 27721.7 317 325.1559 87260.7 999 //