ACCESSION: MSBNK-Eawag-EQ329103
RECORD_TITLE: Linezolid; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3291
CH$NAME: Linezolid
CH$NAME: N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H20FN3O4
CH$EXACT_MASS: 337.14378
CH$SMILES: CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F
CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
CH$LINK: CAS
165800-03-3
CH$LINK: KEGG
D00947
CH$LINK: PUBCHEM
CID:441401
CH$LINK: INCHIKEY
TYZROVQLWOKYKF-ZDUSSCGKSA-N
CH$LINK: CHEMSPIDER
390139
CH$LINK: COMPTOX
DTXSID5046489
AC$INSTRUMENT: Q Exactive 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 45 (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$CHROMATOGRAPHY: RETENTION_TIME 5.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 338.1509
MS$FOCUSED_ION: PRECURSOR_M/Z 338.1511
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$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$SPLASH: splash10-000b-0940000000-066fc762e228726946fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.44
60.0444 C2H6NO+ 1 60.0444 -0.17
70.0651 C4H8N+ 1 70.0651 -0.79
72.0443 C3H6NO+ 1 72.0444 -1.39
74.06 C3H8NO+ 1 74.06 -1.22
84.0443 C4H6NO+ 1 84.0444 -1.07
85.0521 C4H7NO+ 1 85.0522 -1.36
86.0599 C4H8NO+ 1 86.06 -1.17
88.0756 C4H10NO+ 1 88.0757 -0.46
98.06 C5H8NO+ 1 98.06 -0.31
116.0705 C5H10NO2+ 1 116.0706 -0.56
122.0397 C7H5FN+ 1 122.0401 -2.49
124.0556 C7H7FN+ 1 124.0557 -0.68
125.0507 C6H6FN2+ 1 125.051 -2.02
130.065 C9H8N+ 1 130.0651 -0.74
131.0604 C8H7N2+ 1 131.0604 0.12
133.0759 C8H9N2+ 1 133.076 -1.31
134.0397 C8H5FN+ 1 134.0401 -2.79
135.0478 C8H6FN+ 1 135.0479 -0.95
136.0556 C8H7FN+ 1 136.0557 -0.47
137.0509 C7H6FN2+ 1 137.051 -0.68
137.0634 C8H8FN+ 1 137.0635 -0.79
138.059 C7H7FN2+ 1 138.0588 1.61
138.0712 C8H9FN+ 1 138.0714 -0.83
139.0664 C7H8FN2+ 1 139.0666 -1.24
142.0653 C10H8N+ 1 142.0651 1.16
143.0603 C9H7N2+ 1 143.0604 -0.59
144.0808 C10H10N+ 1 144.0808 0.31
145.0757 C9H9N2+ 1 145.076 -2.17
147.0916 C9H11N2+ 1 147.0917 -0.58
148.0556 C9H7FN+ 1 148.0557 -0.77
149.051 C8H6FN2+ 1 149.051 -0.02
149.0635 C9H8FN+ 1 149.0635 -0.4
150.0588 C8H7FN2+ 1 150.0588 0.21
150.0712 C9H9FN+ 1 150.0714 -0.89
151.0665 C8H8FN2+ 1 151.0666 -0.48
152.0743 C8H9FN2+ 1 152.0744 -0.58
153.0821 C8H10FN2+ 1 153.0823 -0.74
154.065 C11H8N+ 1 154.0651 -0.95
154.0899 C8H11FN2+ 1 154.0901 -1.28
156.0684 C10H8N2+ 1 156.0682 1.54
157.0758 C10H9N2+ 1 157.076 -1.62
158.0837 C10H10N2+ 1 158.0838 -0.69
159.0916 C10H11N2+ 1 159.0917 -0.47
161.0508 C9H6FN2+ 1 161.051 -1.14
161.064 C10H8FN+ 1 161.0635 2.74
162.0713 C10H9FN+ 1 162.0714 -0.58
163.0665 C9H8FN2+ 1 163.0666 -0.81
164.0743 C9H9FN2+ 1 164.0744 -0.96
164.0868 C10H11FN+ 1 164.087 -1.3
165.0822 C9H10FN2+ 1 165.0823 -0.44
166.0899 C9H11FN2+ 1 166.0901 -1.13
167.0977 C9H12FN2+ 1 167.0979 -1.22
168.0687 C11H8N2+ 2 168.0682 2.74
168.0815 C12H10N+ 2 168.0808 4.19
169.0759 C11H9N2+ 1 169.076 -0.68
170.0837 C11H10N2+ 1 170.0838 -0.76
171.0915 C11H11N2+ 1 171.0917 -1.14
172.0556 C11H7FN+ 1 172.0557 -0.66
173.0635 C11H8FN+ 1 173.0635 -0.4
173.1073 C11H13N2+ 1 173.1073 0.15
174.0587 C10H7FN2+ 1 174.0588 -0.27
175.0669 C10H8FN2+ 1 175.0666 1.64
175.079 C11H10FN+ 1 175.0792 -0.79
176.0744 C10H9FN2+ 1 176.0744 -0.16
176.0868 C11H11FN+ 1 176.087 -1.04
177.0459 C9H6FN2O+ 1 177.0459 0.18
177.0822 C10H10FN2+ 1 177.0823 -0.58
178.09 C10H11FN2+ 1 178.0901 -0.61
179.0614 C9H8FN2O+ 1 179.0615 -0.54
179.0978 C10H12FN2+ 1 179.0979 -0.63
180.0815 C10H11FNO+ 2 180.0819 -2.1
180.093 C9H11FN3+ 2 180.0932 -0.68
181.0773 C9H10FN2O+ 1 181.0772 0.9
181.0895 C10H12FNO+ 2 181.0897 -1.46
182.0838 C12H10N2+ 1 182.0838 -0.11
183.0563 C8H8FN2O2+ 1 183.0564 -0.72
185.1073 C12H13N2+ 1 185.1073 -0.13
187.0666 C11H8FN2+ 1 187.0666 -0.02
187.0863 C11H11N2O+ 1 187.0866 -1.71
187.0993 C12H13NO+ 1 187.0992 0.72
187.1227 C12H15N2+ 1 187.123 -1.2
188.0745 C11H9FN2+ 1 188.0744 0.33
189.0822 C11H10FN2+ 1 189.0823 -0.49
190.09 C11H11FN2+ 1 190.0901 -0.41
191.0978 C11H12FN2+ 1 191.0979 -0.54
192.0822 C11H11FNO+ 1 192.0819 1.31
192.1055 C11H13FN2+ 1 192.1057 -1.19
194.0846 C10H11FN2O+ 2 194.085 -1.92
194.0977 C11H13FNO+ 1 194.0976 0.83
195.0927 C10H12FN2O+ 1 195.0928 -0.71
196.1005 C10H13FN2O+ 2 196.1006 -0.93
197.0719 C9H10FN2O2+ 2 197.0721 -0.82
197.1081 C10H14FN2O+ 2 197.1085 -2.02
198.0798 C9H11FN2O2+ 1 198.0799 -0.44
200.0944 C12H12N2O+ 1 200.0944 -0.12
201.082 C12H10FN2+ 1 201.0823 -1.11
202.0898 C12H11FN2+ 1 202.0901 -1.38
202.1338 C12H16N3+ 1 202.1339 -0.42
203.0978 C12H12FN2+ 1 203.0979 -0.46
203.1178 C12H15N2O+ 1 203.1179 -0.44
204.1055 C12H13FN2+ 1 204.1057 -1.26
205.077 C11H10FN2O+ 2 205.0772 -0.72
205.1133 C12H14FN2+ 1 205.1136 -1.14
206.085 C11H11FN2O+ 1 206.085 0.18
206.1085 C11H13FN3+ 2 206.1088 -1.51
207.0923 C11H12FN2O+ 2 207.0928 -2.31
208.1009 C11H13FN2O+ 1 208.1006 1.33
208.1141 C12H15FNO+ 1 208.1132 4.33
208.1243 C11H15FN3+ 2 208.1245 -0.68
209.1084 C11H14FN2O+ 1 209.1085 -0.28
210.112 C11H16NO3+ 1 210.1125 -2.33
215.1178 C13H15N2O+ 1 215.1179 -0.28
217.1135 C13H14FN2+ 1 217.1136 -0.47
221.1084 C12H14FN2O+ 2 221.1085 -0.31
222.1036 C11H13FN3O+ 3 222.1037 -0.57
223.0877 C11H12FN2O2+ 1 223.0877 0.08
223.124 C12H16FN2O+ 2 223.1241 -0.57
233.1085 C13H14FN2O+ 1 233.1085 0.27
234.1035 C12H13FN3O+ 2 234.1037 -0.75
235.124 C13H16FN2O+ 2 235.1241 -0.37
236.1189 C12H15FN3O+ 2 236.1194 -1.98
238.0985 C11H13FN3O2+ 3 238.0986 -0.43
239.0832 C11H12FN2O3+ 1 239.0826 2.36
239.1185 C12H16FN2O2+ 2 239.119 -2.35
241.0981 C11H14FN2O3+ 2 241.0983 -0.73
244.1441 C14H18N3O+ 1 244.1444 -1.55
246.123 C13H16N3O2+ 1 246.1237 -3.02
248.1194 C13H15FN3O+ 2 248.1194 0.3
249.127 C13H16FN3O+ 2 249.1272 -0.81
250.0986 C12H13FN3O2+ 2 250.0986 -0.13
250.135 C13H17FN3O+ 2 250.135 -0.19
251.1062 C12H14FN3O2+ 2 251.1065 -1.22
251.1427 C13H18FN3O+ 2 251.1428 -0.52
252.1142 C12H15FN3O2+ 2 252.1143 -0.4
252.1502 C13H19FN3O+ 2 252.1507 -1.65
253.0983 C12H14FN2O3+ 2 253.0983 -0.19
253.1221 C12H16FN3O2+ 2 253.1221 -0.1
276.151 C15H19FN3O+ 1 276.1507 1.17
278.1299 C14H17FN3O2+ 1 278.1299 -0.18
279.1135 C14H16FN2O3+ 1 279.1139 -1.53
280.1091 C13H15FN3O3+ 2 280.1092 -0.27
288.1336 C15H18N3O3+ 1 288.1343 -2.32
294.1611 C15H21FN3O2+ 1 294.1612 -0.38
296.1403 C14H19FN3O3+ 1 296.1405 -0.53
297.1242 C14H18FN2O4+ 1 297.1245 -1.15
338.1509 C16H21FN3O4+ 1 338.1511 -0.45
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
56.0495 19849114 348
60.0444 2033473 35
70.0651 214270.6 3
72.0443 1303336.9 22
74.06 305445.5 5
84.0443 1985032.4 34
85.0521 926096.9 16
86.0599 1795314.2 31
88.0756 626101.2 10
98.06 3942903.8 69
116.0705 939250.4 16
122.0397 247391 4
124.0556 3435367.8 60
125.0507 818253.1 14
130.065 601566.1 10
131.0604 809093.1 14
133.0759 800559.1 14
134.0397 202276 3
135.0478 4778914.5 83
136.0556 2970551.8 52
137.0509 1370711.4 24
137.0634 2704221.8 47
138.059 271836.1 4
138.0712 773141.8 13
139.0664 862471.9 15
142.0653 745968.8 13
143.0603 248139.3 4
144.0808 848412.8 14
145.0757 257820.7 4
147.0916 289544.5 5
148.0556 24900924 436
149.051 5742729 100
149.0635 15881185 278
150.0588 1398314.2 24
150.0712 3767560 66
151.0665 11786322 206
152.0743 4982392.5 87
153.0821 6615153 116
154.065 192459.2 3
154.0899 212759.4 3
156.0684 682498.1 11
157.0758 1697046.6 29
158.0837 285326.4 5
159.0916 1517776.2 26
161.0508 795035.3 13
161.064 463635.8 8
162.0713 12330402 216
163.0665 27050690 474
164.0743 1804750.2 31
164.0868 891142.4 15
165.0822 13625086 239
166.0899 667976.6 11
167.0977 1909623.2 33
168.0687 228876.6 4
168.0815 199224.6 3
169.0759 18517952 324
170.0837 2308153.8 40
171.0915 6047546 106
172.0556 3071932.5 53
173.0635 560283.1 9
173.1073 261312.8 4
174.0587 12061919 211
175.0669 1308956.6 22
175.079 197537.1 3
176.0744 3144336 55
176.0868 270170.1 4
177.0459 2732440.8 47
177.0822 11262897 197
178.09 1364971.1 23
179.0614 951297.3 16
179.0978 6653055.5 116
180.0815 706562.6 12
180.093 1887818.6 33
181.0773 2063892.5 36
181.0895 7345392 128
182.0838 293364.3 5
183.0563 164468 2
185.1073 4280547.5 75
187.0666 3951115 69
187.0863 285168.9 5
187.0993 259470.7 4
187.1227 352197.4 6
188.0745 1354870.2 23
189.0822 30340170 532
190.09 9690656 170
191.0978 27900256 489
192.0822 626223.6 10
192.1055 2433008.2 42
194.0846 636530.8 11
194.0977 241534.9 4
195.0927 56930500 999
196.1005 13746258 241
197.0719 5831260 102
197.1081 8104366.5 142
198.0798 364257.7 6
200.0944 311766.9 5
201.082 677111.1 11
202.0898 734739.2 12
202.1338 187847.7 3
203.0978 273990.2 4
203.1178 1547080.4 27
204.1055 286983.1 5
205.077 1704587.6 29
205.1133 1693339.2 29
206.085 1088796.5 19
206.1085 354571.1 6
207.0923 1053277.1 18
208.1009 209316.9 3
208.1141 409998 7
208.1243 945074.8 16
209.1084 21488610 377
210.112 605271.8 10
215.1178 14720384 258
217.1135 5223312.5 91
221.1084 4331406 76
222.1036 5648393 99
223.0877 2152972.8 37
223.124 5932474.5 104
233.1085 1529732 26
234.1035 597866 10
235.124 46152760 809
236.1189 1075750.4 18
238.0985 2875790 50
239.0832 221582.5 3
239.1185 317457.8 5
241.0981 19140156 335
244.1441 1643982.9 28
246.123 1188468.6 20
248.1194 314079.7 5
249.127 4044884.8 70
250.0986 3354268 58
250.135 640605.1 11
251.1062 1290100.5 22
251.1427 803945.6 14
252.1142 11553566 202
252.1502 638672.2 11
253.0983 523429.8 9
253.1221 548162.9 9
276.151 327746.4 5
278.1299 3916316 68
279.1135 1207086.6 21
280.1091 262047.5 4
288.1336 178950.8 3
294.1611 4951234 86
296.1403 38822472 681
297.1242 881928.1 15
338.1509 11975498 210
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