ACCESSION: MSBNK-Eawag-EQ368706
RECORD_TITLE: Lincomycin; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-004i-7900000000-7c804d04a20b8ee759ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.44
54.0338 C3H4N+ 1 54.0338 -0.84
55.0543 C4H7+ 1 55.0542 0.42
56.0495 C3H6N+ 1 56.0495 0.08
57.0573 C3H7N+ 1 57.0573 -0.36
57.0699 C4H9+ 1 57.0699 -0.29
58.0651 C3H8N+ 1 58.0651 0.25
61.0107 C2H5S+ 1 61.0106 0.2
65.0386 C5H5+ 1 65.0386 -0.41
67.0417 C4H5N+ 1 67.0417 -0.01
67.0542 C5H7+ 1 67.0542 0.05
68.0495 C4H6N+ 1 68.0495 0.06
69.0699 C5H9+ 1 69.0699 0.05
70.0651 C4H8N+ 1 70.0651 -0.08
71.0729 C4H9N+ 1 71.073 -0.43
72.0808 C4H10N+ 1 72.0808 0.48
80.0494 C5H6N+ 1 80.0495 -0.94
82.0651 C5H8N+ 1 82.0651 0.05
83.0729 C5H9N+ 1 83.073 -0.25
83.0855 C6H11+ 1 83.0855 -0.68
84.0808 C5H10N+ 1 84.0808 0.17
85.1012 C6H13+ 1 85.1012 0.39
91.0212 C3H7OS+ 1 91.0212 -0.13
91.0543 C7H7+ 1 91.0542 0.59
93.0699 C7H9+ 1 93.0699 0.68
94.065 C6H8N+ 1 94.0651 -1.55
95.0855 C7H11+ 1 95.0855 0.24
96.0808 C6H10N+ 1 96.0808 -0.06
97.0886 C6H11N+ 1 97.0886 0.4
97.1012 C7H13+ 1 97.1012 0.75
98.0964 C6H12N+ 1 98.0964 0.04
111.1044 C7H13N+ 1 111.1043 0.98
124.1122 C8H14N+ 1 124.1121 1.08
126.1278 C8H16N+ 1 126.1277 0.19
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0022 630786.9 2
53.0386 309057.5 1
54.0338 245543.3 1
55.0543 12285853 51
56.0495 1793783.1 7
57.0573 564929 2
57.0699 450919.7 1
58.0651 11593180 48
61.0107 1057341.8 4
65.0386 404455.8 1
67.0417 818782 3
67.0542 7474283 31
68.0495 9650696 40
69.0699 25226154 106
70.0651 41683724 175
71.0729 294217.6 1
72.0808 498090 2
80.0494 295795.2 1
82.0651 30559208 128
83.0729 34229284 144
83.0855 2561227.8 10
84.0808 11688319 49
85.1012 502812.9 2
91.0212 336623.3 1
91.0543 360175.1 1
93.0699 1558430 6
94.065 271272.2 1
95.0855 7398612 31
96.0808 3618415.8 15
97.0886 4224339 17
97.1012 381327.7 1
98.0964 2207397.2 9
111.1044 740941.2 3
124.1122 8971821 37
126.1278 236770416 999
//
