ACCESSION: MSBNK-Eawag-EQ368707
RECORD_TITLE: Lincomycin; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3687
CH$NAME: Lincomycin
CH$NAME: N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H34N2O6S
CH$EXACT_MASS: 406.21376
CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O
CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)
CH$LINK: CAS
154-21-2
CH$LINK: PUBCHEM
CID:3928
CH$LINK: INCHIKEY
OJMMVQQUTAEWLP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3791
AC$INSTRUMENT: Q Exactive Plus Orbitrap 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$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 407.2201
MS$FOCUSED_ION: PRECURSOR_M/Z 407.221
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00lr-9100000000-f39c415b5ad0bf54d5fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.11
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 1.3
54.0338 C3H4N+ 1 54.0338 0.27
55.0417 C3H5N+ 1 55.0417 0.9
55.0543 C4H7+ 1 55.0542 0.61
56.0495 C3H6N+ 1 56.0495 0.44
57.0573 C3H7N+ 1 57.0573 0.16
57.0699 C4H9+ 1 57.0699 0.93
58.0652 C3H8N+ 1 58.0651 0.42
61.0107 C2H5S+ 1 61.0106 1.02
65.0386 C5H5+ 1 65.0386 0.21
67.0417 C4H5N+ 1 67.0417 0.44
67.0542 C5H7+ 1 67.0542 0.35
68.0495 C4H6N+ 1 68.0495 0.36
69.0573 C4H7N+ 1 69.0573 -0.44
69.0699 C5H9+ 1 69.0699 0.19
70.0651 C4H8N+ 1 70.0651 0.06
71.0128 C3H3O2+ 1 71.0128 0.2
71.073 C4H9N+ 1 71.073 0.69
72.0808 C4H10N+ 1 72.0808 -0.22
77.0385 C6H5+ 1 77.0386 -0.73
79.0542 C6H7+ 1 79.0542 -0.72
80.0494 C5H6N+ 1 80.0495 -0.32
81.0574 C5H7N+ 1 81.0573 1.1
82.0652 C5H8N+ 1 82.0651 0.3
83.0729 C5H9N+ 1 83.073 -0.13
84.0808 C5H10N+ 1 84.0808 0.29
85.1011 C6H13+ 1 85.1012 -0.55
91.0543 C7H7+ 1 91.0542 0.92
93.07 C7H9+ 1 93.0699 0.89
94.0652 C6H8N+ 1 94.0651 0.26
95.0492 C6H7O+ 1 95.0491 0.62
95.0856 C7H11+ 1 95.0855 0.35
96.0808 C6H10N+ 1 96.0808 0.36
97.0887 C6H11N+ 1 97.0886 0.71
98.0964 C6H12N+ 1 98.0964 -0.16
108.0808 C7H10N+ 1 108.0808 0.41
111.1042 C7H13N+ 1 111.1043 -0.01
124.1122 C8H14N+ 1 124.1121 1.08
126.1278 C8H16N+ 1 126.1277 0.75
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
51.0229 61490.5 1
53.0022 1355883.8 25
53.0386 606406.1 11
53.9975 465712.6 8
54.0338 768958.1 14
55.0417 841430 15
55.0543 10168712 189
56.0495 2121899.2 39
57.0573 765286.5 14
57.0699 323567.6 6
58.0652 5944614 110
61.0107 727916.9 13
65.0386 1052779 19
67.0417 3046429.2 56
67.0542 7637656 141
68.0495 24146202 448
69.0573 824188.9 15
69.0699 14079639 261
70.0651 39487932 733
71.0128 98590.3 1
71.073 292315 5
72.0808 259613.5 4
77.0385 84374.7 1
79.0542 509350.3 9
80.0494 955283.7 17
81.0574 1015828.8 18
82.0652 53747296 999
83.0729 25824624 480
84.0808 6628909 123
85.1011 140868.6 2
91.0543 393584.5 7
93.07 1016142.6 18
94.0652 1011526.9 18
95.0492 226541 4
95.0856 2144049 39
96.0808 8093744.5 150
97.0887 2813211.2 52
98.0964 1183153.5 21
108.0808 70003.2 1
111.1042 517908.9 9
124.1122 2968322.8 55
126.1278 34499796 641
//
