ACCESSION: MSBNK-Eawag_Additional_Specs-ET320103
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 POSITIVE
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 22.708 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$SPLASH: splash10-00di-0090000000-9f63dfd8012b7016e432
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.5
55.0541 C4H7+ 1 55.0542 -2.72
57.0698 C4H9+ 1 57.0699 -0.57
67.0542 C5H7+ 1 67.0542 0.31
69.0696 C5H9+ 1 69.0699 -3.77
71.0855 C5H11+ 1 71.0855 -1.04
81.0699 C6H9+ 1 81.0699 0.84
83.0491 C5H7O+ 1 83.0491 -0.71
83.0854 C6H11+ 1 83.0855 -1.18
88.0755 C4H10NO+ 1 88.0757 -2.5
93.0699 C7H9+ 1 93.0699 -0.24
95.0854 C7H11+ 1 95.0855 -1.2
97.0647 C6H9O+ 1 97.0648 -0.85
101.0596 C5H9O2+ 1 101.0597 -0.97
105.0698 C8H9+ 1 105.0699 -0.76
107.0851 C8H11+ 1 107.0855 -4.18
109.101 C8H13+ 1 109.1012 -1.83
111.0439 C6H7O2+ 1 111.0441 -1.26
111.0803 C7H11O+ 1 111.0804 -1.54
115.075 C6H11O2+ 1 115.0754 -2.67
121.1012 C9H13+ 1 121.1012 -0.18
123.0801 C8H11O+ 1 123.0804 -2.91
129.0541 C6H9O3+ 1 129.0546 -3.73
133.1014 C10H13+ 1 133.1012 1.33
183.1745 C12H23O+ 1 183.1743 1.12
209.0833 C14H11NO+ 1 209.0835 -1.12
224.1069 C15H14NO+ 1 224.107 -0.36
227.0295 C8H7N2O6+ 1 227.0299 -1.38
245.0397 C20H5+ 1 245.0386 4.65
255.0967 C11H15N2O5+ 1 255.0975 -3.46
285.0088 C20HN2O+ 1 285.0083 1.66
286.0346 C14H8NO6+ 2 286.0346 -0.16
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
55.0178 1709.9 1
55.0541 3375.3 2
57.0698 30003.6 18
67.0542 7584.8 4
69.0696 7676.2 4
71.0855 2787.6 1
81.0699 7259.3 4
83.0491 3279.8 2
83.0854 4102.5 2
88.0755 2308.3 1
93.0699 3645.3 2
95.0854 9707.8 5
97.0647 2373.6 1
101.0596 14469.3 8
105.0698 2043.4 1
107.0851 2791 1
109.101 8611.4 5
111.0439 4362.5 2
111.0803 2836.7 1
115.075 3091.7 1
121.1012 3529.2 2
123.0801 3502 2
129.0541 3416.1 2
133.1014 2812.7 1
183.1745 3657.8 2
209.0833 73300.4 44
224.1069 1633711.9 999
227.0295 2654.2 1
245.0397 2254.2 1
255.0967 7034.4 4
285.0088 9430.6 5
286.0346 1824 1
//
