ACCESSION: MSBNK-Eawag-EQ368757
RECORD_TITLE: Lincomycin; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 451.2115
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2065
MS$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: splash10-0aor-9100000000-b6ef5a0513f39297b096
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.05
51.0239 C4H3- 1 51.024 -1.84
52.0192 C3H2N- 1 52.0193 -1.01
53.0032 C3HO- 1 53.0033 -1.66
55.0189 C3H3O- 1 55.0189 -0.51
56.9805 C2HS- 1 56.9804 0.45
57.0346 C3H5O- 1 57.0346 -0.15
58.006 C2H2O2- 1 58.006 -1.17
58.0297 C2H4NO- 1 58.0298 -2.37
59.0139 C2H3O2- 1 59.0139 0.12
60.9754 CHOS- 1 60.9754 0.01
63.0239 C5H3- 1 63.024 -1.33
63.9625 O2S- 1 63.9624 1.27
64.0192 C4H2N- 1 64.0193 -0.67
65.0032 C4HO- 1 65.0033 -0.74
65.0397 C5H5- 1 65.0397 0.56
65.9985 C3NO- 1 65.9985 0.19
66.0349 C4H4N- 1 66.0349 -0.04
67.019 C4H3O- 1 67.0189 0.32
68.0142 C3H2NO- 1 68.0142 0.63
68.9983 C3HO2- 1 68.9982 0.83
69.0346 C4H5O- 1 69.0346 0.75
70.0299 C3H4NO- 1 70.0298 0.47
71.0139 C3H3O2- 1 71.0139 1.23
71.9676 C2OS- 1 71.9675 0.22
72.9755 C2HOS- 1 72.9754 1.65
72.9933 C2HO3- 1 72.9931 1.95
73.0296 C3H5O2- 1 73.0295 0.92
73.9833 C2H2OS- 1 73.9832 1.56
76.0193 C5H2N- 1 76.0193 -0.17
77.0034 C5HO- 1 77.0033 1.06
78.0349 C5H4N- 1 78.0349 0.22
79.0189 C5H3O- 1 79.0189 -0.74
80.0142 C4H2NO- 1 80.0142 0.66
80.0506 C5H6N- 1 80.0506 0.84
81.022 C4H3NO- 1 81.022 -0.28
81.0346 C5H5O- 1 81.0346 -0.1
82.0298 C4H4NO- 1 82.0298 -0.33
82.9962 C4H3S- 1 82.9961 1.15
83.0138 C4H3O2- 1 83.0139 -0.52
83.0502 C5H7O- 1 83.0502 -0.22
84.0092 C3H2NO2- 1 84.0091 0.93
84.0217 C4H4O2- 1 84.0217 0.86
84.0454 C4H6NO- 1 84.0455 -0.8
85.0295 C4H5O2- 1 85.0295 0.08
86.0009 C3H2O3- 1 86.0009 -0.49
86.991 C3H3OS- 1 86.991 0.12
87.0087 C3H3O3- 1 87.0088 -1.01
88.9702 C2HO2S- 1 88.9703 -0.27
89.0033 C6HO- 1 89.0033 0.13
90.0349 C6H4N- 1 90.0349 -0.59
93.0345 C6H5O- 1 93.0346 -0.63
94.0298 C5H4NO- 1 94.0298 0.03
95.0139 C5H3O2- 1 95.0139 0.07
96.009 C4H2NO2- 1 96.0091 -0.96
96.0454 C5H6NO- 1 96.0455 -1.01
97.0295 C5H5O2- 1 97.0295 0.38
98.0247 C4H4NO2- 1 98.0248 -0.53
98.9911 C4H3OS- 1 98.991 0.61
99.9988 C4H4OS- 1 99.9988 -0.64
101.9781 C3H2O2S- 1 101.9781 0.5
104.0141 C6H2NO- 1 104.0142 -0.45
105.022 C6H3NO- 1 105.022 -0.5
106.0298 C6H4NO- 1 106.0298 -0.82
107.0378 C6H5NO- 1 107.0377 0.91
108.0217 C6H4O2- 1 108.0217 0.11
108.0454 C6H6NO- 1 108.0455 -0.62
109.017 C5H3NO2- 1 109.0169 1.13
109.066 C7H9O- 1 109.0659 0.84
110.0247 C5H4NO2- 1 110.0248 -0.38
110.991 C5H3OS- 1 110.991 -0.08
118.03 C7H4NO- 1 118.0298 1.12
120.0455 C7H6NO- 1 120.0455 0.35
122.0248 C6H4NO2- 1 122.0248 0.48
123.0326 C6H5NO2- 1 123.0326 -0.06
124.04 C6H6NO2- 1 124.0404 -3.16
138.0019 C6H4NOS- 1 138.0019 -0.21
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
50.0036 20210.5 128
51.0239 8244.8 52
52.0192 18477.7 117
53.0032 11036.7 70
55.0189 110246.2 699
56.9805 10914.4 69
57.0346 60611.8 384
58.006 9890.2 62
58.0297 6247 39
59.0139 103623.5 657
60.9754 15689 99
63.0239 1881.2 11
63.9625 3568.9 22
64.0192 2100 13
65.0032 6470.6 41
65.0397 17556 111
65.9985 14108.1 89
66.0349 47675.2 302
67.019 49643.2 314
68.0142 49870.6 316
68.9983 109527.4 694
69.0346 131558.5 834
70.0299 26245.5 166
71.0139 157481.9 999
71.9676 2083.2 13
72.9755 12176.9 77
72.9933 16892.9 107
73.0296 7755.4 49
73.9833 36031.3 228
76.0193 7029.9 44
77.0034 5902.8 37
78.0349 15887.5 100
79.0189 6173.4 39
80.0142 3169.7 20
80.0506 20019.8 126
81.022 62693.9 397
81.0346 39097.7 248
82.0298 28080.6 178
82.9962 12419.6 78
83.0138 6658.1 42
83.0502 12394 78
84.0092 2955.4 18
84.0217 8390.3 53
84.0454 3320.9 21
85.0295 31269.7 198
86.0009 1438.4 9
86.991 2204.6 13
87.0087 16666.4 105
88.9702 6795.8 43
89.0033 2142.6 13
90.0349 7771.6 49
93.0345 3267.6 20
94.0298 154197.1 978
95.0139 13265.1 84
96.009 1780.7 11
96.0454 1769.1 11
97.0295 21059.7 133
98.0247 15272.5 96
98.9911 1660.2 10
99.9988 1854.9 11
101.9781 2914.4 18
104.0141 2844.2 18
105.022 18115.9 114
106.0298 6662.3 42
107.0378 3008.4 19
108.0217 55218.8 350
108.0454 3229.2 20
109.017 13368 84
109.066 2980 18
110.0247 1884.5 11
110.991 7453.8 47
118.03 7950.3 50
120.0455 2025 12
122.0248 45068.8 285
123.0326 7768 49
124.04 2631.8 16
138.0019 16354.9 103
//
