ACCESSION: MSBNK-Eawag_Additional_Specs-ET320101
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 POSITIVE
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 22.708 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 295.1903
MS$FOCUSED_ION: PRECURSOR_M/Z 371.1601
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$SPLASH: splash10-00di-0092000000-43bde3dd433f4e5dfe1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0548 C6H9O3+ 1 129.0546 1.47
  147.0647 C6H11O4+ 1 147.0652 -3.15
  177.1123 C8H17O4+ 1 177.1121 0.68
  224.1069 C15H14NO+ 1 224.107 -0.29
  242.1179 C15H16NO2+ 1 242.1176 1.37
  325.1499 C14H21N4O5+ 1 325.1506 -2.35
  339.166 C15H23N4O5+ 1 339.1663 -0.91
  371.1617 C20H23N2O5+ 1 371.1601 4.19
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  129.0548 13993.2 10
  147.0647 12173.9 8
  177.1123 2288.4 1
  224.1069 1388774.8 999
  242.1179 33574.8 24
  325.1499 4441.4 3
  339.166 6492 4
  371.1617 366005.1 263
//