ACCESSION: MSBNK-Eawag_Additional_Specs-ET320105
RECORD_TITLE: MEF-Glu; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-0190000000-acea5e49c167f52b00c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.78
57.0698 C4H9+ 1 57.0699 -0.77
59.0492 C3H7O+ 1 59.0491 1.35
65.0383 C5H5+ 1 65.0386 -3.49
67.054 C5H7+ 1 67.0542 -2.76
69.0696 C5H9+ 1 69.0699 -4.1
79.054 C6H7+ 1 79.0542 -2.79
81.0697 C6H9+ 1 81.0699 -2.55
83.049 C5H7O+ 1 83.0491 -1.17
88.0755 C4H10NO+ 1 88.0757 -1.72
93.0699 C7H9+ 1 93.0699 -0.08
95.0489 C6H7O+ 1 95.0491 -2.96
95.0851 C7H11+ 1 95.0855 -4.17
105.0697 C8H9+ 1 105.0699 -1.56
107.0855 C8H11+ 1 107.0855 -0.48
109.1009 C8H13+ 1 109.1012 -2.25
123.0804 C8H11O+ 1 123.0804 -0.74
179.0728 C13H9N+ 1 179.073 -0.94
180.0806 C13H10N+ 1 180.0808 -0.91
181.0885 C13H11N+ 1 181.0886 -0.72
183.0676 C12H9NO+ 1 183.0679 -1.62
194.0966 C14H12N+ 1 194.0964 0.75
196.0753 C13H10NO+ 1 196.0757 -2.21
207.0674 C14H9NO+ 1 207.0679 -2.2
208.0758 C14H10NO+ 1 208.0757 0.47
209.0835 C14H11NO+ 1 209.0835 -0.17
222.0913 C15H12NO+ 1 222.0913 -0.19
223.0996 C15H13NO+ 1 223.0992 2.08
224.1069 C15H14NO+ 1 224.107 -0.29
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
55.0542 13523.3 17
57.0698 31385 39
59.0492 2395.2 3
65.0383 2234.4 2
67.054 9982.4 12
69.0696 7985.9 10
79.054 8027.1 10
81.0697 10969.7 13
83.049 4154.2 5
88.0755 2713.1 3
93.0699 3704.5 4
95.0489 2820 3
95.0851 7399 9
105.0697 11037.5 14
107.0855 2112.3 2
109.1009 2371.4 3
123.0804 4104.8 5
179.0728 4344.3 5
180.0806 147549.7 187
181.0885 45997.4 58
183.0676 10389 13
194.0966 4472.5 5
196.0753 2968.3 3
207.0674 2281.9 2
208.0758 155778.1 198
209.0835 784817.3 999
222.0913 19132.1 24
223.0996 19538.9 24
224.1069 292717.6 372
//
