ACCESSION: MSBNK-Eawag-EQ368708
RECORD_TITLE: Lincomycin; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-9000000000-45ba9c836589e1bb2fb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 0.25
53.9975 C2NO+ 1 53.9974 1.11
54.0339 C3H4N+ 1 54.0338 0.64
55.0417 C3H5N+ 1 55.0417 0.53
55.0543 C4H7+ 1 55.0542 0.79
56.0495 C3H6N+ 1 56.0495 0.26
57.0573 C3H7N+ 1 57.0573 0.69
57.0698 C4H9+ 1 57.0699 -1.17
57.9872 C2H2S+ 1 57.9872 0.47
58.0652 C3H8N+ 1 58.0651 0.42
61.0107 C2H5S+ 1 61.0106 0.53
65.0386 C5H5+ 1 65.0386 0.21
67.0417 C4H5N+ 1 67.0417 0.44
67.0542 C5H7+ 1 67.0542 0.2
68.0495 C4H6N+ 1 68.0495 0.36
69.0573 C4H7N+ 1 69.0573 -0.01
69.0699 C5H9+ 1 69.0699 0.19
70.0651 C4H8N+ 1 70.0651 0.2
71.0731 C4H9N+ 1 71.073 1.82
72.0806 C4H10N+ 1 72.0808 -2.85
77.0386 C6H5+ 1 77.0386 -0.09
78.0087 C3N3+ 1 78.0087 0.34
79.0542 C6H7+ 1 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 -0.07
81.0574 C5H7N+ 1 81.0573 0.86
82.0651 C5H8N+ 1 82.0651 0.17
83.0729 C5H9N+ 1 83.073 -0.13
84.0808 C5H10N+ 1 84.0808 0.17
91.0543 C7H7+ 1 91.0542 0.7
93.0699 C7H9+ 1 93.0699 0.47
94.0652 C6H8N+ 1 94.0651 0.68
95.0491 C6H7O+ 1 95.0491 -0.22
95.0731 C6H9N+ 1 95.073 1.99
95.0855 C7H11+ 1 95.0855 -0.18
96.0808 C6H10N+ 1 96.0808 0.25
97.0888 C6H11N+ 1 97.0886 1.64
98.0964 C6H12N+ 1 98.0964 0.04
105.0447 C6H5N2+ 1 105.0447 0.15
108.0808 C7H10N+ 1 108.0808 0.04
124.112 C8H14N+ 1 124.1121 -0.29
126.1278 C8H16N+ 1 126.1277 0.83
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
53.0022 1518604.8 28
53.0386 695402.8 13
53.9975 491846.5 9
54.0339 1370290.5 25
55.0417 1296394.5 24
55.0543 6060832.5 113
56.0495 1612470.8 30
57.0573 1003303.9 18
57.0698 75135.5 1
57.9872 270967.2 5
58.0652 2470470.5 46
61.0107 425504.1 7
65.0386 1555193.6 29
67.0417 7189694.5 135
67.0542 3415374.2 64
68.0495 29500238 554
69.0573 790966.8 14
69.0699 2975667.8 55
70.0651 18048562 339
71.0731 82851.6 1
72.0806 66589.7 1
77.0386 58025.5 1
78.0087 79325.6 1
79.0542 913165.6 17
80.0495 2167597.8 40
81.0574 1628691.5 30
82.0651 53166816 999
83.0729 8338680 156
84.0808 1554510.4 29
91.0543 325985.7 6
93.0699 217200.5 4
94.0652 1158184.2 21
95.0491 114321.8 2
95.0731 95444 1
95.0855 297011.8 5
96.0808 6575979.5 123
97.0888 558791.1 10
98.0964 224876.4 4
105.0447 299727.7 5
108.0808 84740 1
124.112 483901.7 9
126.1278 3051101.8 57
//
