ACCESSION: MSBNK-Eawag-EQ329102
RECORD_TITLE: Linezolid; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-000j-0396000000-959c643931df034e05fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.28
60.0444 C2H6NO+ 1 60.0444 -0.5
84.0444 C4H6NO+ 1 84.0444 -0.24
86.06 C4H8NO+ 1 86.06 -0.7
98.06 C5H8NO+ 1 98.06 -0.61
116.0705 C5H10NO2+ 1 116.0706 -0.47
124.0556 C7H7FN+ 1 124.0557 -0.76
148.0556 C9H7FN+ 1 148.0557 -1.04
149.0508 C8H6FN2+ 1 149.051 -1.16
149.0636 C9H8FN+ 1 149.0635 0.28
150.0714 C9H9FN+ 1 150.0714 0.37
151.0665 C8H8FN2+ 1 151.0666 -0.88
152.0741 C8H9FN2+ 1 152.0744 -1.89
162.071 C10H9FN+ 1 162.0714 -2.37
163.0665 C9H8FN2+ 1 163.0666 -0.81
165.0823 C9H10FN2+ 1 165.0823 0.28
169.0759 C11H9N2+ 1 169.076 -0.68
171.0915 C11H11N2+ 1 171.0917 -1.26
172.0553 C11H7FN+ 1 172.0557 -2.17
174.0588 C10H7FN2+ 1 174.0588 -0.16
176.0745 C10H9FN2+ 1 176.0744 0.47
177.0459 C9H6FN2O+ 1 177.0459 0.35
177.0823 C10H10FN2+ 1 177.0823 0.04
179.0975 C10H12FN2+ 1 179.0979 -2.14
181.0893 C10H12FNO+ 2 181.0897 -2.56
185.1074 C12H13N2+ 1 185.1073 0.19
187.0667 C11H8FN2+ 1 187.0666 0.63
189.0822 C11H10FN2+ 1 189.0823 -0.28
190.0899 C11H11FN2+ 1 190.0901 -0.73
191.0978 C11H12FN2+ 1 191.0979 -0.7
192.1056 C11H13FN2+ 1 192.1057 -0.41
195.0927 C10H12FN2O+ 1 195.0928 -0.55
196.1005 C10H13FN2O+ 2 196.1006 -0.88
197.0721 C9H10FN2O2+ 1 197.0721 0.09
197.1084 C10H14FN2O+ 1 197.1085 -0.39
203.1182 C12H15N2O+ 2 203.1179 1.33
205.0776 C11H10FN2O+ 1 205.0772 2.06
205.1135 C12H14FN2+ 1 205.1136 -0.45
206.0852 C11H11FN2O+ 1 206.085 0.96
206.1082 C11H13FN3+ 2 206.1088 -2.78
207.093 C11H12FN2O+ 1 207.0928 0.78
208.1247 C16H16+ 2 208.1247 0.13
209.1084 C11H14FN2O+ 1 209.1085 -0.28
210.1124 C11H16NO3+ 1 210.1125 -0.24
215.1178 C13H15N2O+ 1 215.1179 -0.28
217.1132 C13H14FN2+ 1 217.1136 -1.44
218.0974 C13H13FNO+ 2 218.0976 -0.73
221.1084 C12H14FN2O+ 2 221.1085 -0.31
222.1036 C11H13FN3O+ 3 222.1037 -0.44
223.0873 C11H12FN2O2+ 2 223.0877 -1.76
223.1239 C12H16FN2O+ 2 223.1241 -0.93
233.1082 C13H14FN2O+ 2 233.1085 -1.23
235.124 C13H16FN2O+ 2 235.1241 -0.37
241.0982 C11H14FN2O3+ 2 241.0983 -0.61
244.1443 C14H18N3O+ 1 244.1444 -0.53
248.1191 C13H15FN3O+ 2 248.1194 -1.12
249.1268 C13H16FN3O+ 2 249.1272 -1.37
250.0986 C12H13FN3O2+ 2 250.0986 -0.21
250.1347 C13H17FN3O+ 2 250.135 -1.23
251.106 C12H14FN3O2+ 2 251.1065 -1.82
251.1432 C13H18FN3O+ 2 251.1428 1.47
252.1142 C12H15FN3O2+ 2 252.1143 -0.12
252.1507 C13H19FN3O+ 2 252.1507 0.29
253.0984 C12H14FN2O3+ 2 253.0983 0.33
276.1505 C15H19FN3O+ 1 276.1507 -0.71
277.1352 C15H18FN2O2+ 1 277.1347 1.69
278.1302 C14H17FN3O2+ 2 278.1299 1
279.1143 C14H16FN2O3+ 1 279.1139 1.09
294.161 C15H21FN3O2+ 1 294.1612 -0.79
296.1404 C14H19FN3O3+ 2 296.1405 -0.32
297.1241 C14H18FN2O4+ 1 297.1245 -1.39
338.1508 C16H21FN3O4+ 1 338.1511 -0.62
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
56.0495 9891856 34
60.0444 1214744.1 4
84.0444 619636.9 2
86.06 747908.5 2
98.06 4326266 15
116.0705 702574.9 2
124.0556 660573.7 2
148.0556 4916666 17
149.0508 666034.2 2
149.0636 3286445 11
150.0714 342045.4 1
151.0665 2861848.5 9
152.0741 378666.9 1
162.071 1947347.5 6
163.0665 5566747.5 19
165.0823 1750960.2 6
169.0759 3377731 11
171.0915 1557944.8 5
172.0553 316152.9 1
174.0588 1480401.1 5
176.0745 714127.1 2
177.0459 687545 2
177.0823 1976804.6 6
179.0975 1332941.5 4
181.0893 1721396.1 6
185.1074 1317140.1 4
187.0667 672673.1 2
189.0822 16905994 58
190.0899 1756036.1 6
191.0978 7949144.5 27
192.1056 993918.2 3
195.0927 56594612 197
196.1005 8926949 31
197.0721 1812330.4 6
197.1084 4660074.5 16
203.1182 1666368.6 5
205.0776 292195.6 1
205.1135 383605.2 1
206.0852 700471.6 2
206.1082 315674.9 1
207.093 356847.4 1
208.1247 557868.4 1
209.1084 14060620 49
210.1124 585723.4 2
215.1178 12256132 42
217.1132 2484400 8
218.0974 683933.9 2
221.1084 2296511.8 8
222.1036 4662164 16
223.0873 692521.9 2
223.1239 3219096.2 11
233.1082 962988.8 3
235.124 79345952 276
241.0982 25750288 89
244.1443 1028268.2 3
248.1191 631294.2 2
249.1268 2075388.2 7
250.0986 5948564.5 20
250.1347 604776.2 2
251.106 373134 1
251.1432 1270474.5 4
252.1142 5761127 20
252.1507 1791630.1 6
253.0984 1059332.9 3
276.1505 381121.4 1
277.1352 588646.6 2
278.1302 2672815.8 9
279.1143 2608542.2 9
294.161 19389444 67
296.1404 197187424 687
297.1241 2025287 7
338.1508 286491840 999
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