ACCESSION: MSBNK-Eawag_Additional_Specs-ET320108
RECORD_TITLE: MEF-Glu; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0fc0-1900000000-6cf4c02fa5e00fed9347
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.24
51.0229 C4H3+ 1 51.0229 0.42
53.0021 C3HO+ 1 53.0022 -1.81
53.0386 C4H5+ 1 53.0386 -0.17
55.0541 C4H7+ 1 55.0542 -2.86
63.0228 C5H3+ 1 63.0229 -1.39
65.0386 C5H5+ 1 65.0386 -0.32
75.0228 C6H3+ 1 75.0229 -1.49
77.0384 C6H5+ 1 77.0386 -2.22
78.0463 C6H6+ 1 78.0464 -1.26
79.0541 C6H7+ 1 79.0542 -1.15
89.0383 C7H5+ 1 89.0386 -2.8
91.0538 C7H7+ 1 91.0542 -4.16
92.0257 C6H4O+ 1 92.0257 0.48
95.049 C6H7O+ 1 95.0491 -1.52
105.0332 C7H5O+ 1 105.0335 -3.08
105.0446 C6H5N2+ 1 105.0447 -1
115.0541 C9H7+ 1 115.0542 -1.32
126.0462 C10H6+ 1 126.0464 -1.64
127.0542 C10H7+ 1 127.0542 -0.46
128.0495 C9H6N+ 1 128.0495 -0.17
128.0616 C10H8+ 1 128.0621 -3.29
129.0446 C8H5N2+ 1 129.0447 -1.18
139.0539 C11H7+ 1 139.0542 -2.63
140.0494 C10H6N+ 1 140.0495 -0.6
141.0573 C10H7N+ 1 141.0573 0.08
145.0648 C10H9O+ 1 145.0648 0.13
146.06 C9H8NO+ 1 146.06 -0.03
150.0466 C12H6+ 1 150.0464 1.33
152.062 C12H8+ 1 152.0621 -0.23
153.0576 C11H7N+ 1 153.0573 2.22
153.0699 C12H9+ 1 153.0699 -0.09
154.0651 C11H8N+ 1 154.0651 -0.34
155.06 C10H7N2+ 1 155.0604 -2.46
155.0729 C11H9N+ 1 155.073 -0.01
164.049 C12H6N+ 1 164.0495 -3.16
165.0697 C13H9+ 1 165.0699 -0.83
166.065 C12H8N+ 1 166.0651 -0.8
167.0732 C12H9N+ 1 167.073 1.33
169.0646 C12H9O+ 1 169.0648 -0.87
177.0574 C13H7N+ 1 177.0573 0.73
178.0651 C13H8N+ 1 178.0651 0.06
179.0602 C12H7N2+ 1 179.0604 -1.01
179.073 C13H9N+ 1 179.073 0.43
180.0807 C13H10N+ 1 180.0808 -0.49
182.0604 C12H8NO+ 1 182.06 1.78
183.068 C12H9NO+ 1 183.0679 0.96
191.0726 C14H9N+ 1 191.073 -1.69
192.0802 C14H10N+ 1 192.0808 -2.93
193.0892 C14H11N+ 1 193.0886 2.87
196.076 C13H10NO+ 1 196.0757 1.76
207.0684 C14H9NO+ 1 207.0679 2.66
208.0758 C14H10NO+ 1 208.0757 0.39
211.0627 C13H9NO2+ 1 211.0628 -0.24
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
50.015 4174.4 22
51.0229 14180.2 75
53.0021 2437 12
53.0386 13540.8 71
55.0541 3135.2 16
63.0228 3728.9 19
65.0386 13594.7 72
75.0228 1956 10
77.0384 11667.7 61
78.0463 3908.5 20
79.0541 2853.5 15
89.0383 3241.8 17
91.0538 15928.6 84
92.0257 3395.1 18
95.049 20410.1 108
105.0332 2204.8 11
105.0446 11591.9 61
115.0541 12046.3 63
126.0462 2315.4 12
127.0542 8821.5 46
128.0495 25820.2 136
128.0616 8683 46
129.0446 2137.8 11
139.0539 10758.7 57
140.0494 13702.4 72
141.0573 1517.2 8
145.0648 3838.2 20
146.06 6963.5 36
150.0466 2076.3 11
152.062 160941.3 853
153.0576 4154.1 22
153.0699 19542.3 103
154.0651 19101.9 101
155.06 8920 47
155.0729 8795.1 46
164.049 2012.2 10
165.0697 7705.3 40
166.065 3871 20
167.0732 9455.6 50
169.0646 34915.4 185
177.0574 10235.9 54
178.0651 98811 524
179.0602 8438.6 44
179.073 122615.3 650
180.0807 188314.1 999
182.0604 9415.2 49
183.068 4414.2 23
191.0726 10105.1 53
192.0802 3655.1 19
193.0892 7990.1 42
196.076 2467.1 13
207.0684 4043.5 21
208.0758 17442.2 92
211.0627 11982.8 63
//
