ACCESSION: MSBNK-Eawag_Additional_Specs-ET320109
RECORD_TITLE: MEF-Glu; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0ufr-2900000000-fee51d62bda7bd1d9076
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.24
51.0229 C4H3+ 1 51.0229 0.27
52.0306 C4H4+ 1 52.0308 -3.11
53.0021 C3HO+ 1 53.0022 -2.24
53.0387 C4H5+ 1 53.0386 1.85
55.0541 C4H7+ 1 55.0542 -2.03
59.9842 CO3+ 1 59.9842 0.4
62.015 C5H2+ 1 62.0151 -1.26
63.0227 C5H3+ 1 63.0229 -3.09
65.0385 C5H5+ 1 65.0386 -0.9
74.0152 C6H2+ 1 74.0151 1.6
75.0227 C6H3+ 1 75.0229 -2.91
77.0385 C6H5+ 1 77.0386 -1.33
78.0463 C6H6+ 1 78.0464 -0.87
81.0335 C5H5O+ 1 81.0335 0.38
89.0385 C7H5+ 1 89.0386 -1.17
90.0466 C7H6+ 1 90.0464 2.56
91.0543 C7H7+ 1 91.0542 0.45
95.0491 C6H7O+ 1 95.0491 -0.23
102.0465 C8H6+ 1 102.0464 1.14
103.0542 C8H7+ 1 103.0542 -0.39
105.0448 C6H5N2+ 1 105.0447 0.45
113.0387 C9H5+ 1 113.0386 0.81
115.0542 C9H7+ 1 115.0542 0.01
116.049 C8H6N+ 1 116.0495 -4.2
117.057 C8H7N+ 1 117.0573 -2.38
119.0492 C8H7O+ 1 119.0491 0.21
125.0382 C10H5+ 1 125.0386 -3.02
126.0462 C10H6+ 1 126.0464 -1.4
127.0547 C10H7+ 1 127.0542 4.11
128.0494 C9H6N+ 1 128.0495 -0.88
128.062 C10H8+ 1 128.0621 -0.43
129.0448 C8H5N2+ 1 129.0447 0.24
139.0538 C11H7+ 1 139.0542 -2.74
140.0494 C10H6N+ 1 140.0495 -0.49
145.0651 C10H9O+ 1 145.0648 1.81
146.0606 C9H8NO+ 1 146.06 3.94
150.0465 C12H6+ 1 150.0464 0.42
151.0539 C12H7+ 1 151.0542 -2.38
152.062 C12H8+ 1 152.0621 -0.13
153.0574 C11H7N+ 1 153.0573 0.92
153.0699 C12H9+ 1 153.0699 0.1
154.0648 C11H8N+ 1 154.0651 -2.12
155.0609 C10H7N2+ 1 155.0604 3.64
163.0534 C13H7+ 1 163.0542 -4.81
164.0497 C12H6N+ 1 164.0495 1.58
165.0702 C13H9+ 1 165.0699 1.66
166.0655 C12H8N+ 1 166.0651 2.42
169.0648 C12H9O+ 1 169.0648 -0.06
177.0571 C13H7N+ 1 177.0573 -1.33
178.0651 C13H8N+ 1 178.0651 -0.36
179.0599 C12H7N2+ 1 179.0604 -2.8
179.0733 C13H9N+ 1 179.073 1.7
180.0806 C13H10N+ 1 180.0808 -0.91
190.0657 C14H8N+ 1 190.0651 2.94
191.0731 C14H9N+ 1 191.073 0.71
192.081 C14H10N+ 1 192.0808 1.36
196.0761 C13H10NO+ 1 196.0757 1.92
208.0757 C14H10NO+ 1 208.0757 0.03
211.0624 C13H9NO2+ 1 211.0628 -1.62
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
50.015 12672.3 75
51.0229 36848.1 219
52.0306 2014.3 12
53.0021 4089.6 24
53.0387 13670 81
55.0541 2922.7 17
59.9842 1984.2 11
62.015 2289.6 13
63.0227 17086.5 101
65.0385 19888.8 118
74.0152 2557.2 15
75.0227 14283.6 85
77.0385 15118.7 90
78.0463 7812.5 46
81.0335 2249.7 13
89.0385 16617.2 99
90.0466 2557.5 15
91.0543 11255 67
95.0491 29806.9 177
102.0465 8696.3 51
103.0542 2188.9 13
105.0448 22138.3 132
113.0387 9775.6 58
115.0542 16656.6 99
116.049 2118.6 12
117.057 2692.5 16
119.0492 3132.7 18
125.0382 2694.7 16
126.0462 21607.2 128
127.0547 12570.7 74
128.0494 28039.7 167
128.062 7110.6 42
129.0448 16111.9 96
139.0538 13220.9 78
140.0494 23726.5 141
145.0651 11189.9 66
146.0606 4391.3 26
150.0465 22341.5 133
151.0539 3907.2 23
152.062 167527.6 999
153.0574 12644 75
153.0699 7422.7 44
154.0648 14263 85
155.0609 15793.1 94
163.0534 2269.9 13
164.0497 1927.7 11
165.0702 2325.4 13
166.0655 6476.4 38
169.0648 62927.6 375
177.0571 18369.7 109
178.0651 114221.6 681
179.0599 16061.3 95
179.0733 54960.3 327
180.0806 28155.6 167
190.0657 2733.3 16
191.0731 9601.8 57
192.081 2680.4 15
196.0761 2212.4 13
208.0757 2097.6 12
211.0624 6310.3 37
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