ACCESSION: MSBNK-Eawag_Additional_Specs-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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
//