ACCESSION: MSBNK-Eawag_Additional_Specs-ET320107
RECORD_TITLE: MEF-Glu; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-001i-1920000000-41b53f2c076beebfb443
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.58
53.002 C3HO+ 1 53.0022 -3.9
53.0385 C4H5+ 1 53.0386 -1.82
55.0541 C4H7+ 1 55.0542 -2.45
65.0383 C5H5+ 1 65.0386 -4.19
67.054 C5H7+ 1 67.0542 -3.56
77.0385 C6H5+ 1 77.0386 -1.43
78.0462 C6H6+ 1 78.0464 -2.14
79.054 C6H7+ 1 79.0542 -3.18
81.0699 C6H9+ 1 81.0699 -0.29
91.0541 C7H7+ 1 91.0542 -0.97
92.0254 C6H4O+ 1 92.0257 -3.08
93.0694 C7H9+ 1 93.0699 -5
95.0491 C6H7O+ 1 95.0491 -0.55
103.0541 C8H7+ 1 103.0542 -1.65
105.0335 C7H5O+ 1 105.0335 0.05
105.0446 C6H5N2+ 1 105.0447 -1.29
105.0698 C8H9+ 1 105.0699 -0.33
115.0541 C9H7+ 1 115.0542 -1.12
128.0493 C9H6N+ 1 128.0495 -1.36
128.0625 C10H8+ 1 128.0621 3.38
139.054 C11H7+ 1 139.0542 -1.42
145.0653 C10H9O+ 1 145.0648 3.28
152.062 C12H8+ 1 152.0621 -0.63
153.0699 C12H9+ 1 153.0699 0.3
154.0652 C11H8N+ 1 154.0651 0.45
155.073 C11H9N+ 1 155.073 0.08
166.065 C12H8N+ 1 166.0651 -0.89
166.0773 C13H10+ 1 166.0777 -2.28
167.0727 C12H9N+ 1 167.073 -1.68
169.0648 C12H9O+ 1 169.0648 -0.15
178.0649 C13H8N+ 1 178.0651 -1.14
179.073 C13H9N+ 1 179.073 0.08
180.0807 C13H10N+ 1 180.0808 -0.32
181.0879 C13H11N+ 1 181.0886 -3.92
182.0604 C12H8NO+ 1 182.06 1.95
183.0678 C12H9NO+ 1 183.0679 -0.29
190.0646 C14H8N+ 1 190.0651 -2.68
191.0732 C14H9N+ 1 191.073 1.18
192.0809 C14H10N+ 1 192.0808 0.8
193.0881 C14H11N+ 1 193.0886 -2.58
194.0595 C13H8NO+ 1 194.06 -2.82
194.0964 C14H12N+ 1 194.0964 0.05
195.0681 C13H9NO+ 1 195.0679 1.2
196.0752 C13H10NO+ 1 196.0757 -2.29
204.0805 C15H10N+ 1 204.0808 -1.5
207.0679 C14H9NO+ 1 207.0679 0.08
208.0757 C14H10NO+ 1 208.0757 0.03
209.0836 C14H11NO+ 1 209.0835 0.34
211.0629 C13H9NO2+ 1 211.0628 0.55
222.0914 C15H12NO+ 1 222.0913 0.36
229.0035 C14HN2O2+ 1 229.0033 1.22
243.0267 C11H5N3O4+ 1 243.0275 -3.24
295.0699 C16H11N2O4+ 1 295.0713 -4.95
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
51.0228 3072.7 5
53.002 2540 4
53.0385 9747.4 16
55.0541 11395.3 19
65.0383 10446.1 17
67.054 9715.4 16
77.0385 2790.3 4
78.0462 3868.4 6
79.054 11738.4 19
81.0699 1955.6 3
91.0541 20267.8 34
92.0254 4162.8 7
93.0694 2539.8 4
95.0491 16881.9 28
103.0541 3701.7 6
105.0335 3286.3 5
105.0446 8731.7 14
105.0698 2889 4
115.0541 4331 7
128.0493 2447.4 4
128.0625 2169.1 3
139.054 3053.1 5
145.0653 1734.1 2
152.062 60750.9 102
153.0699 18079.2 30
154.0652 16154.3 27
155.073 11079.2 18
166.065 9472.4 15
166.0773 1924.6 3
167.0727 10841.6 18
169.0648 10098.6 17
178.0649 30735.3 51
179.073 84732.6 142
180.0807 591970.9 999
181.0879 10585.9 17
182.0604 14402.1 24
183.0678 23594.9 39
190.0646 3122.6 5
191.0732 4674.6 7
192.0809 8251.8 13
193.0881 11046.1 18
194.0595 2012.8 3
194.0964 15006.9 25
195.0681 2249.1 3
196.0752 3817.8 6
204.0805 2564 4
207.0679 24068.6 40
208.0757 171078.9 288
209.0836 25108.3 42
211.0629 18633.5 31
222.0914 4151.3 7
229.0035 2465.9 4
243.0267 1955.8 3
295.0699 1933.9 3
//
