ACCESSION: MSBNK-Eawag-EQ368755
RECORD_TITLE: Lincomycin; LC-ESI-QFT; MS2; CE: 75; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$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: splash10-0610-9300000000-a22ba8154a2d280001f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0033 C3HO- 1 53.0033 -0.72
55.0189 C3H3O- 1 55.0189 -0.51
57.0346 C3H5O- 1 57.0346 -0.5
58.006 C2H2O2- 1 58.006 -0.14
58.0298 C2H4NO- 1 58.0298 -0.47
59.0138 C2H3O2- 1 59.0139 -0.05
60.9754 CHOS- 1 60.9754 0.18
63.024 C5H3- 1 63.024 -0.38
65.0033 C4HO- 1 65.0033 0.33
65.0397 C5H5- 1 65.0397 0.1
65.9986 C3NO- 1 65.9985 0.8
66.0349 C4H4N- 1 66.0349 0.26
67.019 C4H3O- 1 67.0189 0.47
68.0142 C3H2NO- 1 68.0142 0.33
68.0505 C4H6N- 1 68.0506 -1.07
68.9982 C3HO2- 1 68.9982 0.68
69.0346 C4H5O- 1 69.0346 0.75
70.0299 C3H4NO- 1 70.0298 0.89
71.0139 C3H3O2- 1 71.0139 0.94
71.9677 C2OS- 1 71.9675 2.3
72.0455 C3H6NO- 1 72.0455 -0.52
72.9932 C2HO3- 1 72.9931 1.54
73.0296 C3H5O2- 1 73.0295 1.19
73.9832 C2H2OS- 1 73.9832 0.89
75.0088 C2H3O3- 1 75.0088 0.83
78.0349 C5H4N- 1 78.0349 0.22
79.019 C5H3O- 1 79.0189 0.53
80.0506 C5H6N- 1 80.0506 0.22
81.022 C4H3NO- 1 81.022 -0.28
81.0346 C5H5O- 1 81.0346 -0.23
82.0298 C4H4NO- 1 82.0298 0.03
83.0139 C4H3O2- 1 83.0139 0.09
83.0503 C5H7O- 1 83.0502 0.14
84.0091 C3H2NO2- 1 84.0091 -0.5
84.0216 C4H4O2- 1 84.0217 -0.57
84.0455 C4H6NO- 1 84.0455 -0.44
85.0295 C4H5O2- 1 85.0295 -0.04
85.0407 C3H5N2O- 1 85.0407 -0.31
86.0009 C3H2O3- 1 86.0009 -0.26
86.0247 C3H4NO2- 1 86.0248 -0.14
87.0087 C3H3O3- 1 87.0088 -0.66
88.9703 C2HO2S- 1 88.9703 0.74
89.0033 C6HO- 1 89.0033 0.36
89.0067 C3H5OS- 1 89.0067 1.02
89.0244 C3H5O3- 1 89.0244 0.25
90.0349 C6H4N- 1 90.0349 0.3
92.0505 C6H6N- 1 92.0506 -0.36
93.0345 C6H5O- 1 93.0346 -0.73
94.0298 C5H4NO- 1 94.0298 -0.18
95.0139 C5H3O2- 1 95.0139 -0.03
95.0502 C6H7O- 1 95.0502 -0.61
96.0217 C5H4O2- 1 96.0217 0.54
96.0455 C5H6NO- 1 96.0455 -0.29
97.0295 C5H5O2- 1 97.0295 -0.34
98.0247 C4H4NO2- 1 98.0248 -0.63
98.0611 C5H8NO- 1 98.0611 -0.28
98.0975 C6H12N- 1 98.0975 0.28
98.9909 C4H3OS- 1 98.991 -1.51
99.0088 C4H3O3- 1 99.0088 -0.08
99.0451 C5H7O2- 1 99.0452 -0.23
99.9989 C4H4OS- 1 99.9988 0.16
100.0404 C4H6NO2- 1 100.0404 0.38
101.0243 C4H5O3- 1 101.0244 -1.46
101.9781 C3H2O2S- 1 101.9781 -0.38
103.9937 C3H4O2S- 1 103.9937 -0.57
105.022 C6H3NO- 1 105.022 -0.21
106.0298 C6H4NO- 1 106.0298 0.12
107.0138 C6H3O2- 1 107.0139 -0.59
107.0377 C6H5NO- 1 107.0377 0.26
107.0502 C7H7O- 1 107.0502 -0.27
108.0217 C6H4O2- 1 108.0217 0.11
108.0455 C6H6NO- 1 108.0455 0.02
109.0169 C5H3NO2- 1 109.0169 -0.06
109.0295 C6H5O2- 1 109.0295 -0.3
109.0658 C7H9O- 1 109.0659 -0.44
110.0071 C5H4NS- 1 110.007 1.42
110.0248 C5H4NO2- 1 110.0248 0.35
110.0612 C6H8NO- 1 110.0611 0.3
110.991 C5H3OS- 1 110.991 -0.17
111.0086 C5H3O3- 1 111.0088 -1.78
111.0325 C5H5NO2- 1 111.0326 -0.33
111.0451 C6H7O2- 1 111.0452 -0.21
112.0163 C5H4O3- 1 112.0166 -2.34
112.0403 C5H6NO2- 1 112.0404 -1
113.0246 C5H5O3- 1 113.0244 1.17
114.986 C4H3O2S- 1 114.9859 0.4
115.0401 C5H7O3- 1 115.0401 -0.07
118.0298 C7H4NO- 1 118.0298 -0.23
119.0377 C7H5NO- 1 119.0377 0.65
120.0453 C7H6NO- 1 120.0455 -1.48
122.0247 C6H4NO2- 1 122.0248 -0.1
123.0327 C6H5NO2- 1 123.0326 0.84
123.0452 C7H7O2- 1 123.0452 0.38
123.0815 C8H11O- 1 123.0815 -0.31
124.0403 C6H6NO2- 1 124.0404 -0.5
125.0244 C6H5O3- 1 125.0244 0.02
125.072 C6H9N2O- 1 125.072 -0.69
125.0972 C8H13O- 1 125.0972 -0.23
126.0561 C6H8NO2- 1 126.0561 0.14
126.0924 C7H12NO- 1 126.0924 -0.46
126.9859 C5H3O2S- 1 126.9859 -0.19
127.0402 C6H7O3- 1 127.0401 0.73
132.0455 C8H6NO- 1 132.0455 0.1
133.0171 C7H3NO2- 2 133.0169 1.15
134.0248 C7H4NO2- 1 134.0248 0.51
135.0326 C7H5NO2- 1 135.0326 -0.05
137.0972 C9H13O- 1 137.0972 0.3
138.0019 C6H4NOS- 1 138.0019 0.23
138.0195 C6H4NO3- 1 138.0197 -1.35
139.0098 C6H5NOS- 1 139.0097 0.19
139.1129 C9H15O- 1 139.1128 0.51
139.9939 C6H4O2S- 1 139.9937 1.22
141.0017 C6H5O2S- 1 141.0016 0.75
145.0409 C8H5N2O- 2 145.0407 0.78
147.0329 C8H5NO2- 2 147.0326 1.99
148.0402 C8H6NO2- 1 148.0404 -1.23
150.0195 C7H4NO3- 1 150.0197 -0.98
151.0274 C7H5NO3- 1 151.0275 -0.61
151.04 C8H7O3- 2 151.0401 -0.45
152.108 C9H14NO- 1 152.1081 -0.71
153.1032 C8H13N2O- 1 153.1033 -0.63
158.0617 C10H8NO- 2 158.0611 3.62
160.0405 C9H6NO2- 2 160.0404 0.86
162.0557 C9H8NO2- 1 162.0561 -1.99
164.1076 C10H14NO- 1 164.1081 -3.22
165.9968 C7H4NO2S- 1 165.9968 -0.02
166.1236 C10H16NO- 1 166.1237 -1.01
168.1394 C10H18NO- 1 168.1394 0.31
169.1347 C9H17N2O- 1 169.1346 0.26
170.1187 C9H16NO2- 1 170.1187 0.16
180.1394 C11H18NO- 1 180.1394 0.12
182.1548 C11H20NO- 1 182.155 -1.09
186.056 C11H8NO2- 2 186.0561 -0.44
193.1345 C11H17N2O- 1 193.1346 -0.6
195.1503 C11H19N2O- 1 195.1503 -0.14
196.1342 C11H18NO2- 1 196.1343 -0.42
197.1295 C10H17N2O2- 1 197.1296 -0.21
207.1502 C12H19N2O- 1 207.1503 -0.37
209.1296 C11H17N2O2- 1 209.1296 0.09
209.166 C12H21N2O- 1 209.1659 0.06
211.1455 C11H19N2O2- 1 211.1452 1.18
219.1505 C13H19N2O- 1 219.1503 0.79
221.1661 C13H21N2O- 1 221.1659 0.92
223.1452 C12H19N2O2- 1 223.1452 0.17
225.1611 C12H21N2O2- 1 225.1609 1.28
235.1456 C13H19N2O2- 1 235.1452 1.61
237.1608 C13H21N2O2- 1 237.1609 -0.17
239.1772 C13H23N2O2- 1 239.1765 3.05
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
53.0033 2001.2 1
55.0189 132710.3 92
57.0346 283951 197
58.006 18073.1 12
58.0298 43227.2 30
59.0138 353104.7 245
60.9754 3335.1 2
63.024 2289.5 1
65.0033 3114.8 2
65.0397 44013.2 30
65.9986 15685.5 10
66.0349 35275.7 24
67.019 36226.7 25
68.0142 35341.6 24
68.0505 3562.6 2
68.9982 151701.4 105
69.0346 503284.2 350
70.0299 113199.2 78
71.0139 1434735.6 999
71.9677 2348.3 1
72.0455 1955 1
72.9932 48538.8 33
73.0296 97302.8 67
73.9832 36523 25
75.0088 14384.8 10
78.0349 17320.2 12
79.019 31535.3 21
80.0506 116139.9 80
81.022 291468.8 202
81.0346 449561 313
82.0298 122816.7 85
83.0139 55150.1 38
83.0503 182421.8 127
84.0091 25754.7 17
84.0216 73481.2 51
84.0455 46470.6 32
85.0295 990202.8 689
85.0407 56519.2 39
86.0009 2150.7 1
86.0247 4578 3
87.0087 182770.2 127
88.9703 27040.2 18
89.0033 9997.5 6
89.0067 3193.7 2
89.0244 2145.3 1
90.0349 12652.1 8
92.0505 8831.2 6
93.0345 16193.4 11
94.0298 185016.3 128
95.0139 55432.3 38
95.0502 12644 8
96.0217 3967.2 2
96.0455 44421.5 30
97.0295 328755.4 228
98.0247 39985.8 27
98.0611 9358.8 6
98.0975 15108.5 10
98.9909 15917.4 11
99.0088 7929.3 5
99.0451 64127.6 44
99.9989 25791.9 17
100.0404 15831.3 11
101.0243 3219.1 2
101.9781 97042.4 67
103.9937 4235.5 2
105.022 236333.4 164
106.0298 30881 21
107.0138 3815.9 2
107.0377 34612.1 24
107.0502 4168.7 2
108.0217 219442 152
108.0455 38846.2 27
109.0169 197337.9 137
109.0295 103797.2 72
109.0658 54438.5 37
110.0071 2322 1
110.0248 41015.5 28
110.0612 24611.1 17
110.991 13225.4 9
111.0086 3021.7 2
111.0325 11366.9 7
111.0451 32511.7 22
112.0163 2463.2 1
112.0403 15295.4 10
113.0246 9824.9 6
114.986 10147.2 7
115.0401 7876.7 5
118.0298 7660.9 5
119.0377 3542.6 2
120.0453 3794.9 2
122.0247 119605.7 83
123.0327 34823.1 24
123.0452 6582.4 4
123.0815 2157.9 1
124.0403 137823.3 95
125.0244 13202.7 9
125.072 13795.8 9
125.0972 11178.4 7
126.0561 15769 10
126.0924 70800.7 49
126.9859 37387.5 26
127.0402 8068.3 5
132.0455 2744 1
133.0171 10784.8 7
134.0248 24846 17
135.0326 6951 4
137.0972 7750.7 5
138.0019 77087 53
138.0195 10375.8 7
139.0098 10120.9 7
139.1129 2813 1
139.9939 3990.4 2
141.0017 2944.7 2
145.0409 3498 2
147.0329 14849.7 10
148.0402 4104.1 2
150.0195 10170.6 7
151.0274 2343.4 1
151.04 2318.4 1
152.108 10819.6 7
153.1032 1932.8 1
158.0617 1979.4 1
160.0405 2774 1
162.0557 2324.6 1
164.1076 1974.7 1
165.9968 28436.1 19
166.1236 10480.8 7
168.1394 48774.5 33
169.1347 690353.2 480
170.1187 131696.8 91
180.1394 2372.3 1
182.1548 23519.9 16
186.056 8066.1 5
193.1345 38356.3 26
195.1503 111338.5 77
196.1342 3520 2
197.1295 50386.6 35
207.1502 7974.1 5
209.1296 9507.1 6
209.166 93839.9 65
211.1455 14479.6 10
219.1505 4390.5 3
221.1661 7868.5 5
223.1452 33568 23
225.1611 11618.8 8
235.1456 3766.3 2
237.1608 3090.1 2
239.1772 2023.5 1
//
