ACCESSION: MSBNK-Eawag_Additional_Specs-ET320155
RECORD_TITLE: MEF-Glu; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-000y-3900000000-cdd5335fb3a5c80f6365
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.3
  84.0454 C4H6NO- 1 84.0455 -1.05
  91.9751 CO5- 1 91.9751 0.16
  92.0507 C6H6N- 1 92.0506 0.93
  128.0355 C5H6NO3- 1 128.0353 1.58
  179.087 C14H11- 1 179.0866 2.07
  180.0823 C13H10N- 1 180.0819 2.11
  192.0818 C14H10N- 1 192.0819 -0.51
  194.0972 C14H12N- 1 194.0975 -1.5
  196.1129 C14H14N- 1 196.1132 -1.21
  221.1092 C15H13N2- 1 221.1084 3.6
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0138 3504.6 148
  84.0454 6810.7 287
  91.9751 1947.5 82
  92.0507 8540.8 360
  128.0355 2986.8 126
  179.087 2089.9 88
  180.0823 10266.3 433
  192.0818 9452.1 399
  194.0972 11181 472
  196.1129 23646.7 999
  221.1092 3977.7 168
//