ACCESSION: MSBNK-Eawag_Additional_Specs-ET320151
RECORD_TITLE: MEF-Glu; LC-ESI-QFT; MS2; CE: 15%; 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
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$LINK: INCHIKEY HLEKOHRJHVCEKY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:133052791

AC$INSTRUMENT: Q-Exactive + Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-014i-0009000000-9408902e742c2f7225b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0425 C3H6O- 1 58.0424 1.71
  128.0358 C5H6NO3- 1 128.0353 3.72
  223.1329 C13H19O3- 1 223.134 -4.77
  240.1031 C15H14NO2- 1 240.103 0.21
  307.1435 C16H21NO5- 1 307.1425 3.16
  325.1559 C19H21N2O3- 1 325.1558 0.32
  351.135 C20H19N2O4- 1 351.135 0.04
  369.1454 C20H21N2O5- 1 369.1456 -0.64
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  58.0425 1821.4 4
  128.0358 3721.9 8
  223.1329 1771.2 4
  240.1031 13800.8 32
  307.1435 3711.4 8
  325.1559 13973.9 32
  351.135 9764.9 22
  369.1454 427937.4 999
//