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MassBank Record: ET320102

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)

ACCESSION: ET320102
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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 22.708 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$SPLASH: splash10-00di-0090000000-7ea1fdbcf173426c22fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.44
  67.0543 C5H7+ 1 67.0542 1.1
  89.0593 C4H9O2+ 1 89.0597 -4.13
  95.0856 C7H11+ 1 95.0855 0.48
  97.101 C7H13+ 1 97.1012 -1.96
  101.0594 C5H9O2+ 1 101.0597 -2.55
  109.1008 C8H13+ 1 109.1012 -3.02
  111.044 C6H7O2+ 1 111.0441 -0.58
  116.0704 C5H10NO2+ 1 116.0706 -1.6
  119.0853 C9H11+ 1 119.0855 -2.04
  121.1017 C9H13+ 1 121.1012 4.73
  129.0544 C6H9O3+ 1 129.0546 -1.84
  183.1745 C12H23O+ 1 183.1743 0.87
  224.1069 C15H14NO+ 1 224.107 -0.23
  242.1167 C15H16NO2+ 1 242.1176 -3.61
  285.0095 C20HN2O+ 1 285.0083 4.23
  325.1509 C14H21N4O5+ 2 325.1506 0.93
  357.1668 C19H23N3O4+ 1 357.1683 -4.2
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0698 18959.4 11
  67.0543 1785.1 1
  89.0593 1851 1
  95.0856 4060.6 2
  97.101 2149.8 1
  101.0594 4081.4 2
  109.1008 3393.5 2
  111.044 9344.3 5
  116.0704 2479.3 1
  119.0853 2373 1
  121.1017 2291.1 1
  129.0544 10406.5 6
  183.1745 2173.6 1
  224.1069 1643222.5 999
  242.1167 3041.5 1
  285.0095 15435.3 9
  325.1509 2313 1
  357.1668 14932.1 9
//

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