ACCESSION: MSBNK-Eawag_Additional_Specs-ET320106
RECORD_TITLE: MEF-Glu; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a59-1690000000-5c63005e3f5d94433681
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.54
53.0384 C4H5+ 1 53.0386 -2.61
55.0542 C4H7+ 1 55.0542 0.12
57.0699 C4H9+ 1 57.0699 0.3
67.0541 C5H7+ 1 67.0542 -2.54
69.0696 C5H9+ 1 69.0699 -3.99
79.0539 C6H7+ 1 79.0542 -3.57
81.0698 C6H9+ 1 81.0699 -1.24
88.0371 H8O5+ 1 88.0366 4.99
91.0541 C7H7+ 1 91.0542 -1.14
93.0698 C7H9+ 1 93.0699 -1.31
95.0489 C6H7O+ 1 95.0491 -2.88
95.0853 C7H11+ 1 95.0855 -2.65
97.0651 C6H9O+ 1 97.0648 3.39
103.0541 C8H7+ 1 103.0542 -0.84
105.0696 C8H9+ 1 105.0699 -2.58
115.0547 C9H7+ 1 115.0542 3.79
119.0853 C9H11+ 1 119.0855 -2.16
129.0696 C10H9+ 1 129.0699 -1.82
152.0618 C12H8+ 1 152.0621 -1.33
166.0651 C12H8N+ 1 166.0651 0.12
167.0731 C12H9N+ 1 167.073 0.6
175.0357 C5H7N2O5+ 1 175.0349 4.04
179.0728 C13H9N+ 1 179.073 -0.6
180.0807 C13H10N+ 1 180.0808 -0.57
181.0884 C13H11N+ 1 181.0886 -1.05
182.0603 C12H8NO+ 1 182.06 1.45
183.0677 C12H9NO+ 1 183.0679 -0.96
194.0602 C13H8NO+ 1 194.06 0.8
194.0966 C14H12N+ 1 194.0964 0.91
196.0759 C13H10NO+ 1 196.0757 1.22
207.0678 C14H9NO+ 1 207.0679 -0.14
208.0757 C14H10NO+ 1 208.0757 -0.05
209.0835 C14H11NO+ 1 209.0835 -0.25
211.0621 C13H9NO2+ 1 211.0628 -3.42
222.0913 C15H12NO+ 1 222.0913 -0.12
223.099 C15H13NO+ 1 223.0992 -0.79
224.107 C15H14NO+ 1 224.107 -0.09
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
51.023 2041.9 4
53.0384 2945.5 7
55.0542 19843.1 47
57.0699 17900.2 43
67.0541 12372.9 29
69.0696 4095.5 9
79.0539 11376.7 27
81.0698 8418.4 20
88.0371 1791.9 4
91.0541 10496.1 25
93.0698 2541 6
95.0489 4173.6 10
95.0853 4215.4 10
97.0651 2161.6 5
103.0541 2201.9 5
105.0696 7290.5 17
115.0547 2280.1 5
119.0853 2280.9 5
129.0696 2685.4 6
152.0618 2747.3 6
166.0651 2921.7 7
167.0731 8324.8 20
175.0357 2067 4
179.0728 14965.3 36
180.0807 384364.3 926
181.0884 62500.3 150
182.0603 3544.7 8
183.0677 17930.8 43
194.0602 3924.6 9
194.0966 20378 49
196.0759 3452.2 8
207.0678 8724.7 21
208.0757 295606.9 712
209.0835 414552.8 999
211.0621 2319.3 5
222.0913 21152.7 50
223.099 9066.6 21
224.107 41814.3 100
//
