ACCESSION: MSBNK-Eawag-EQ329105
RECORD_TITLE: Linezolid; LC-ESI-QFT; MS2; CE: 75; 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.6 min
AC$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$SPLASH: splash10-000j-0900000000-7cf676c358a3890ab460
PK$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
65.0385 C5H5+ 2 65.0386 -1.18
68.0493 C4H6N+ 1 68.0495 -2.73
72.0443 C3H6NO+ 1 72.0444 -0.97
74.0599 C3H8NO+ 1 74.06 -2.3
80.0493 C5H6N+ 1 80.0495 -2.32
83.029 C5H4F+ 1 83.0292 -1.5
84.0443 C4H6NO+ 1 84.0444 -1.07
85.0521 C4H7NO+ 1 85.0522 -1.24
86.0599 C4H8NO+ 1 86.06 -1.4
89.0385 C7H5+ 2 89.0386 -1.08
90.0338 C6H4N+ 1 90.0338 -0.39
91.0541 C7H7+ 2 91.0542 -1.06
92.0494 C6H6N+ 1 92.0495 -1.04
96.0371 C6H5F+ 1 96.037 0.94
96.0444 C5H6NO+ 1 96.0444 -0.31
97.0448 C6H6F+ 1 97.0448 0.26
98.04 C5H5FN+ 1 98.0401 -0.65
98.06 C5H8NO+ 1 98.06 -0.31
103.0542 C8H7+ 2 103.0542 -0.74
104.0495 C7H6N+ 1 104.0495 -0.05
105.0446 C6H5N2+ 1 105.0447 -0.81
106.0652 C7H8N+ 1 106.0651 0.23
107.0292 C7H4F+ 1 107.0292 -0.04
108.037 C7H5F+ 1 108.037 -0.09
109.032 C6H4FN+ 1 109.0322 -1.73
109.0447 C7H6F+ 1 109.0448 -0.5
110.04 C6H5FN+ 1 110.0401 -0.4
110.0525 C7H7F+ 1 110.0526 -1.36
111.0478 C6H6FN+ 1 111.0479 -0.8
112.0557 C6H7FN+ 1 112.0557 -0.21
113.0398 C6H6FO+ 1 113.0397 0.8
115.0541 C9H7+ 2 115.0542 -0.84
116.0494 C8H6N+ 1 116.0495 -0.91
117.0572 C8H7N+ 1 117.0573 -0.86
118.065 C8H8N+ 1 118.0651 -1.15
121.0449 C8H6F+ 1 121.0448 0.7
122.04 C7H5FN+ 1 122.0401 -0.85
122.0525 C8H7F+ 1 122.0526 -1.31
123.0352 C6H4FN2+ 1 123.0353 -0.51
123.0477 C7H6FN+ 1 123.0479 -1.05
123.0603 C8H8F+ 1 123.0605 -0.85
124.0556 C7H7FN+ 1 124.0557 -0.68
125.0509 C6H6FN2+ 1 125.051 -0.58
125.0635 C7H8FN+ 1 125.0635 0.01
126.0589 C6H7FN2+ 1 126.0588 0.57
126.0713 C7H9FN+ 1 126.0714 -0.19
128.0493 C9H6N+ 1 128.0495 -1.29
129.0447 C8H5N2+ 1 129.0447 -0.42
129.0572 C9H7N+ 1 129.0573 -1.09
130.0651 C9H8N+ 1 130.0651 -0.35
131.0603 C8H7N2+ 1 131.0604 -0.42
131.0729 C9H9N+ 1 131.073 -0.69
132.0681 C8H8N2+ 1 132.0682 -0.91
132.0808 C9H10N+ 1 132.0808 0.03
133.0447 C9H6F+ 1 133.0448 -0.86
133.0759 C8H9N2+ 1 133.076 -0.86
134.0399 C8H5FN+ 1 134.0401 -0.85
134.0599 C8H8NO+ 1 134.06 -0.97
135.0478 C8H6FN+ 1 135.0479 -0.81
136.0556 C8H7FN+ 1 136.0557 -0.62
137.0509 C7H6FN2+ 1 137.051 -0.46
137.0634 C8H8FN+ 1 137.0635 -1.01
138.0587 C7H7FN2+ 1 138.0588 -0.27
138.0713 C8H9FN+ 1 138.0714 -0.61
139.0665 C7H8FN2+ 1 139.0666 -0.81
140.0495 C10H6N+ 1 140.0495 -0.18
140.0744 C7H9FN2+ 1 140.0744 -0.48
141.0571 C10H7N+ 1 141.0573 -1.21
142.0526 C9H6N2+ 1 142.0525 0.21
142.0651 C10H8N+ 1 142.0651 0.1
143.0604 C9H7N2+ 1 143.0604 -0.1
143.0727 C10H9N+ 1 143.073 -2.1
144.0557 C8H6N3+ 1 144.0556 0.81
144.0683 C9H8N2+ 1 144.0682 0.56
144.0807 C10H10N+ 1 144.0808 -0.8
145.0646 C5H8FN3O+ 2 145.0646 0.2
145.076 C9H9N2+ 1 145.076 -0.1
146.0401 C9H5FN+ 1 146.0401 0.04
146.0836 C9H10N2+ 1 146.0838 -1.5
147.0478 C9H6FN+ 1 147.0479 -0.33
147.0918 C9H11N2+ 1 147.0917 0.65
148.0556 C9H7FN+ 1 148.0557 -0.57
149.0509 C8H6FN2+ 1 149.051 -0.22
149.0635 C9H8FN+ 1 149.0635 -0.4
150.0587 C8H7FN2+ 1 150.0588 -0.52
150.0713 C9H9FN+ 1 150.0714 -0.49
151.0665 C8H8FN2+ 1 151.0666 -0.55
151.0791 C9H10FN+ 1 151.0792 -0.19
152.0505 C8H7FNO+ 1 152.0506 -0.91
152.0743 C8H9FN2+ 1 152.0744 -0.78
153.0821 C8H10FN2+ 1 153.0823 -0.74
154.04 C9H4N3+ 1 154.04 -0.15
154.0651 C11H8N+ 1 154.0651 -0.3
154.0899 C8H11FN2+ 1 154.0901 -0.83
155.0602 C10H7N2+ 1 155.0604 -1.32
156.068 C10H8N2+ 1 156.0682 -1.34
156.0806 C11H10N+ 1 156.0808 -0.87
157.076 C10H9N2+ 1 157.076 0.03
158.0839 C10H10N2+ 1 158.0838 0.44
159.0916 C10H11N2+ 1 159.0917 -0.6
160.0429 C9H5FN2+ 1 160.0431 -1.67
160.0558 C10H7FN+ 1 160.0557 0.41
160.0758 C10H10NO+ 1 160.0757 0.81
161.0511 C9H6FN2+ 1 161.051 1.1
161.0634 C10H8FN+ 1 161.0635 -0.61
162.0466 C13H6+ 2 162.0464 1.04
162.0595 C9H7FN2+ 1 162.0588 4.33
162.0712 C10H9FN+ 1 162.0714 -0.76
163.0665 C9H8FN2+ 1 163.0666 -0.88
163.0791 C10H10FN+ 1 163.0792 -0.42
164.0506 C9H7FNO+ 1 164.0506 0.01
164.0744 C9H9FN2+ 1 164.0744 -0.11
164.0864 C10H11FN+ 1 164.087 -3.68
165.0822 C9H10FN2+ 1 165.0823 -0.38
166.0899 C9H11FN2+ 1 166.0901 -1.31
167.0979 C9H12FN2+ 1 167.0979 -0.2
168.0681 C11H8N2+ 1 168.0682 -0.59
169.0759 C11H9N2+ 1 169.076 -0.68
170.0839 C11H10N2+ 1 170.0838 0
170.0958 C12H12N+ 1 170.0964 -3.74
171.0915 C11H11N2+ 1 171.0917 -1.26
172.0555 C11H7FN+ 1 172.0557 -1.18
173.0509 C10H6FN2+ 1 173.051 -0.54
173.0635 C11H8FN+ 1 173.0635 -0.22
174.0587 C10H7FN2+ 1 174.0588 -0.62
174.0712 C11H9FN+ 1 174.0714 -0.65
175.0665 C10H8FN2+ 1 175.0666 -0.87
176.0745 C10H9FN2+ 1 176.0744 0.35
176.0871 C11H11FN+ 1 176.087 0.72
177.0821 C10H10FN2+ 1 177.0823 -0.75
178.09 C10H11FN2+ 1 178.0901 -0.61
179.0378 C9H6FNO2+ 1 179.0377 0.4
179.0614 C9H8FN2O+ 1 179.0615 -0.71
179.0977 C10H12FN2+ 1 179.0979 -1.02
180.0816 C10H11FNO+ 2 180.0819 -1.99
181.0774 C9H10FN2O+ 1 181.0772 1.06
181.0895 C10H12FNO+ 2 181.0897 -1.4
182.0839 C12H10N2+ 1 182.0838 0.39
183.0916 C12H11N2+ 1 183.0917 -0.24
185.1075 C12H13N2+ 1 185.1073 1
187.0665 C11H8FN2+ 1 187.0666 -0.6
188.0743 C11H9FN2+ 1 188.0744 -0.52
189.0822 C11H10FN2+ 1 189.0823 -0.49
190.09 C11H11FN2+ 1 190.0901 -0.57
191.0978 C11H12FN2+ 1 191.0979 -0.49
192.082 C11H11FNO+ 1 192.0819 0.27
192.1052 C11H13FN2+ 1 192.1057 -2.85
194.0841 C10H11FN2O+ 2 194.085 -4.65
195.0926 C10H12FN2O+ 2 195.0928 -0.86
196.0642 C9H9FN2O2+ 1 196.0643 -0.44
196.1004 C10H13FN2O+ 2 196.1006 -1.08
197.0719 C9H10FN2O2+ 2 197.0721 -0.98
197.1076 C10H14FN2O+ 2 197.1085 -4.55
201.0822 C12H10FN2+ 1 201.0823 -0.41
203.098 C12H12FN2+ 1 203.0979 0.43
205.0771 C11H10FN2O+ 1 205.0772 -0.18
205.1144 C12H14FN2+ 1 205.1136 4.08
207.0925 C11H12FN2O+ 2 207.0928 -1.49
208.1127 C12H15FNO+ 2 208.1132 -2.49
209.1086 C11H14FN2O+ 1 209.1085 0.39
210.1121 C11H16NO3+ 1 210.1125 -1.62
215.1181 C13H15N2O+ 2 215.1179 1.16
221.1082 C12H14FN2O+ 2 221.1085 -1.21
223.124 C12H16FN2O+ 2 223.1241 -0.44
235.1242 C13H16FN2O+ 1 235.1241 0.52
238.0985 C11H13FN3O2+ 3 238.0986 -0.59
251.1065 C12H14FN3O2+ 2 251.1065 0.29
252.1146 C12H15FN3O2+ 2 252.1143 1.22
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
56.0495 17283904 230
60.0444 1358874.5 18
65.0385 183581 2
68.0493 175471 2
72.0443 574199.6 7
74.0599 253842.6 3
80.0493 174000.2 2
83.029 347305.6 4
84.0443 2146622.8 28
85.0521 788342.8 10
86.0599 151037.3 2
89.0385 625279.1 8
90.0338 203721 2
91.0541 1135319.2 15
92.0494 722628.3 9
96.0371 184405.5 2
96.0444 334478.4 4
97.0448 1035722.7 13
98.04 571205.4 7
98.06 335988.3 4
103.0542 1033863.4 13
104.0495 2543714.8 33
105.0446 594688.8 7
106.0652 762351.5 10
107.0292 547098.2 7
108.037 274412.5 3
109.032 267067.3 3
109.0447 3981844.8 53
110.04 971345.9 12
110.0525 1778596.8 23
111.0478 4908285.5 65
112.0557 676087 9
113.0398 191827 2
115.0541 5195867.5 69
116.0494 3595418.5 47
117.0572 4502186.5 59
118.065 3738034.8 49
121.0449 311907.5 4
122.04 4152961 55
122.0525 216036.5 2
123.0352 712532.5 9
123.0477 5959268 79
123.0603 894031.8 11
124.0556 8596688 114
125.0509 3337310 44
125.0635 900011 11
126.0589 585461.8 7
126.0713 935771.1 12
128.0493 950720.4 12
129.0447 604182 8
129.0572 989306.4 13
130.0651 5264525 70
131.0603 4455986.5 59
131.0729 707428.8 9
132.0681 1037247 13
132.0808 313106.4 4
133.0447 210573.2 2
133.0759 2014109.8 26
134.0399 780468.4 10
134.0599 4352071.5 57
135.0478 37872084 504
136.0556 21833086 290
137.0509 8943563 119
137.0634 16559657 220
138.0587 2791661.5 37
138.0713 4266732.5 56
139.0665 4866328 64
140.0495 244919.3 3
140.0744 213644.3 2
141.0571 904611.2 12
142.0526 1108660.9 14
142.0651 5327647 70
143.0604 3845143 51
143.0727 1373503.4 18
144.0557 830523.3 11
144.0683 584080.3 7
144.0807 2300909.5 30
145.0646 244088.5 3
145.076 932947.5 12
146.0401 2943962.8 39
146.0836 229899.6 3
147.0478 2223245 29
147.0918 358881.5 4
148.0556 74979040 999
149.0509 11969180 159
149.0635 10541107 140
150.0587 4903152 65
150.0713 9932286 132
151.0665 19855226 264
151.0791 1003687.9 13
152.0505 1459622.5 19
152.0743 6955210 92
153.0821 8944704 119
154.04 204720 2
154.0651 2161548.5 28
154.0899 202659.8 2
155.0602 1274709.5 16
156.068 3507710.8 46
156.0806 293896.6 3
157.076 3065102.8 40
158.0839 620256.1 8
159.0916 1163978.4 15
160.0429 176296.3 2
160.0558 678519.1 9
160.0758 354359.1 4
161.0511 933564.4 12
161.0634 5119553.5 68
162.0466 1210717.1 16
162.0595 1979179.6 26
162.0712 15405426 205
163.0665 21247856 283
163.0791 2174980.8 28
164.0506 1106371.9 14
164.0744 3310094.5 44
164.0864 1038494.8 13
165.0822 21538344 286
166.0899 971940.6 12
167.0979 1515993.6 20
168.0681 1142262.6 15
169.0759 14920081 198
170.0839 1988822.8 26
170.0958 180502.3 2
171.0915 3452767.2 46
172.0555 4987254 66
173.0509 727984 9
173.0635 359675.2 4
174.0587 19856464 264
174.0712 1168016.1 15
175.0665 3423979.5 45
176.0745 3010020.5 40
176.0871 581182.1 7
177.0821 10132408 135
178.09 1475943.9 19
179.0378 363483.6 4
179.0614 3226755 42
179.0977 3526263.8 46
180.0816 1221864.4 16
181.0774 1765867.9 23
181.0895 2660342.8 35
182.0839 590009.7 7
183.0916 606757.2 8
185.1075 1035079.4 13
187.0665 5186015.5 69
188.0743 1324999 17
189.0822 9855553 131
190.09 1638709.1 21
191.0978 11238465 149
192.082 206187.2 2
192.1052 268341.1 3
194.0841 167169.8 2
195.0926 6936539 92
196.0642 192492.1 2
196.1004 2988491 39
197.0719 842058.4 11
197.1076 937742.5 12
201.0822 888958.8 11
203.098 294012.2 3
205.0771 823722.1 10
205.1144 224077.9 2
207.0925 246527.8 3
208.1127 151178 2
209.1086 2083058.6 27
210.1121 188215.4 2
215.1181 1722261.9 22
221.1082 227254.6 3
223.124 250190.8 3
235.1242 333450.2 4
238.0985 341802.9 4
251.1065 218931.2 2
252.1146 282433.9 3
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