ACCESSION: MSBNK-Eawag-EQ368705
RECORD_TITLE: Lincomycin; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-2900000000-ec997e5dcfc3a115d145
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.36
55.0543 C4H7+ 1 55.0542 0.42
56.0495 C3H6N+ 1 56.0495 -0.1
58.0651 C3H8N+ 1 58.0651 0.07
61.0107 C2H5S+ 1 61.0106 0.2
67.0542 C5H7+ 1 67.0542 0.05
68.0495 C4H6N+ 1 68.0495 -0.23
69.0699 C5H9+ 1 69.0699 0.19
70.0651 C4H8N+ 1 70.0651 0.06
82.0651 C5H8N+ 1 82.0651 -0.19
83.0729 C5H9N+ 1 83.073 -0.13
83.0855 C6H11+ 1 83.0855 -0.44
84.0808 C5H10N+ 1 84.0808 0.29
85.1011 C6H13+ 1 85.1012 -0.55
91.0212 C3H7OS+ 1 91.0212 0.41
93.07 C7H9+ 1 93.0699 0.89
95.0856 C7H11+ 1 95.0855 0.35
96.0808 C6H10N+ 1 96.0808 0.25
97.0886 C6H11N+ 1 97.0886 0.4
97.1012 C7H13+ 1 97.1012 0.55
98.0965 C6H12N+ 1 98.0964 0.45
111.1043 C7H13N+ 1 111.1043 0.26
124.1122 C8H14N+ 1 124.1121 1.32
126.1277 C8H16N+ 1 126.1277 0.11
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0022 429715.1 1
55.0543 7801303 18
56.0495 1214523.9 2
58.0651 7279862 17
61.0107 789805.5 1
67.0542 4409941 10
68.0495 3319180 7
69.0699 17637464 41
70.0651 24418276 57
82.0651 14657215 34
83.0729 20633050 48
83.0855 2479475.8 5
84.0808 9752284 22
85.1011 570085.2 1
91.0212 429813.4 1
93.07 1136280.4 2
95.0856 6447953.5 15
96.0808 1759455.1 4
97.0886 2728770.8 6
97.1012 429798.1 1
98.0965 1655259.6 3
111.1043 612150.8 1
124.1122 8119737 19
126.1277 424772256 999
//
