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MassBank Record: ET320104

MEF-Glu; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ET320104
RECORD_TITLE: MEF-Glu; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-05fr-0090000000-56b18d6236a12a60d40d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.37
  59.0491 C3H7O+ 1 59.0491 0.12
  67.0539 C5H7+ 1 67.0542 -4.47
  69.0696 C5H9+ 1 69.0699 -3.44
  70.0649 C4H8N+ 1 70.0651 -3.5
  71.0853 C5H11+ 1 71.0855 -3.51
  79.054 C6H7+ 1 79.0542 -2.99
  81.0696 C6H9+ 1 81.0699 -3.31
  83.0489 C5H7O+ 1 83.0491 -3.1
  83.0854 C6H11+ 1 83.0855 -2.1
  93.0696 C7H9+ 1 93.0699 -3.27
  95.0853 C7H11+ 1 95.0855 -2.49
  101.0594 C5H9O2+ 1 101.0597 -3.31
  105.0697 C8H9+ 1 105.0699 -1.34
  107.0853 C8H11+ 1 107.0855 -2.26
  107.1152 CH17NO4+ 1 107.1152 0.26
  109.1007 C8H13+ 1 109.1012 -4
  119.0852 C9H11+ 1 119.0855 -2.36
  123.0802 C8H11O+ 1 123.0804 -1.98
  131.0857 C10H11+ 1 131.0855 1.18
  180.0803 C13H10N+ 1 180.0808 -2.86
  181.0884 C13H11N+ 1 181.0886 -1.22
  183.067 C12H9NO+ 1 183.0679 -4.71
  195.0686 C13H9NO+ 1 195.0679 3.63
  196.0757 C13H10NO+ 1 196.0757 0.05
  199.0343 C7H7N2O5+ 1 199.0349 -3.15
  207.0675 C14H9NO+ 1 207.0679 -1.54
  208.0761 C14H10NO+ 1 208.0757 1.79
  209.0835 C14H11NO+ 1 209.0835 -0.1
  222.0912 C15H12NO+ 1 222.0913 -0.53
  223.0978 C13H11N4+ 1 223.0978 -0.24
  224.1069 C15H14NO+ 1 224.107 -0.29
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  57.0699 35613.9 37
  59.0491 2495.6 2
  67.0539 4482.2 4
  69.0696 3817.8 4
  70.0649 2350.4 2
  71.0853 4223.5 4
  79.054 3038.5 3
  81.0696 12346.6 13
  83.0489 10412 11
  83.0854 3445.9 3
  93.0696 3489.3 3
  95.0853 4312.2 4
  101.0594 7373.4 7
  105.0697 3059.1 3
  107.0853 7626.6 8
  107.1152 2119 2
  109.1007 7622.8 8
  119.0852 3872.3 4
  123.0802 3113.9 3
  131.0857 1862.6 1
  180.0803 20343 21
  181.0884 13913.2 14
  183.067 2092 2
  195.0686 1996.3 2
  196.0757 2934.1 3
  199.0343 2312.1 2
  207.0675 2137.8 2
  208.0761 27592.5 29
  209.0835 488649.6 518
  222.0912 16216.1 17
  223.0978 13001.2 13
  224.1069 940989.2 999
//

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