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MassBank Record: ET320153

MEF-Glu; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]-

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

ACCESSION: ET320153
RECORD_TITLE: MEF-Glu; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0002-1960000000-3bf156a6f87ea690880a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.81
  83.0505 C5H7O- 1 83.0502 2.57
  84.0454 C4H6NO- 1 84.0455 -0.95
  85.0299 C4H5O2- 1 85.0295 4.43
  89.1661 C2H21N2O- 1 89.1659 1.72
  128.0353 C5H6NO3- 1 128.0353 -0.33
  180.0824 C13H10N- 1 180.0819 2.79
  194.0973 C14H12N- 1 194.0975 -1.11
  196.1131 C14H14N- 1 196.1132 -0.2
  221.1085 C15H13N2- 1 221.1084 0.49
  222.0923 C15H12NO- 1 222.0924 -0.46
  223.1334 C13H19O3- 1 223.134 -2.65
  239.1189 C15H15N2O- 1 239.119 -0.53
  240.1031 C15H14NO2- 1 240.103 0.53
  263.1559 C18H19N2- 1 263.1554 1.89
  265.1342 C17H17N2O- 1 265.1346 -1.77
  281.1656 C18H21N2O- 1 281.1659 -1.26
  299.0109 C17H3N2O4- 1 299.0098 3.46
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.0138 7758.3 48
  83.0505 2269.1 14
  84.0454 15133.1 94
  85.0299 2361.3 14
  89.1661 1653.6 10
  128.0353 24327.8 152
  180.0824 2065.7 12
  194.0973 6580.6 41
  196.1131 159879.3 999
  221.1085 42604 266
  222.0923 8369.8 52
  223.1334 2640.6 16
  239.1189 33727.1 210
  240.1031 11431.1 71
  263.1559 9824.3 61
  265.1342 4154 25
  281.1656 22826 142
  299.0109 3500 21
//

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