ACCESSION: MSBNK-Eawag-EQ329106
RECORD_TITLE: Linezolid; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-000j-0900000000-fdccf108eb9fcb8a102d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.61
60.0444 C2H6NO+ 1 60.0444 -0.34
65.0386 C5H5+ 2 65.0386 -0.1
68.0494 C4H6N+ 1 68.0495 -0.38
72.0444 C3H6NO+ 1 72.0444 -0.28
75.0229 C6H3+ 2 75.0229 -1.02
77.0386 C6H5+ 2 77.0386 0.56
78.0338 C5H4N+ 1 78.0338 -0.2
79.0292 C4H3N2+ 1 79.0291 1.33
79.0542 C6H7+ 2 79.0542 -0.34
80.0495 C5H6N+ 1 80.0495 -0.2
83.0291 C5H4F+ 1 83.0292 -1.02
84.037 C5H5F+ 1 84.037 0
84.0444 C4H6NO+ 1 84.0444 -0.36
85.0522 C4H7NO+ 1 85.0522 0.29
89.0385 C7H5+ 2 89.0386 -1.08
90.0338 C6H4N+ 1 90.0338 -0.73
91.0541 C7H7+ 2 91.0542 -0.95
92.0494 C6H6N+ 1 92.0495 -0.6
95.0491 C6H7O+ 2 95.0491 -0.54
96.0369 C6H5F+ 1 96.037 -1.14
96.0443 C5H6NO+ 1 96.0444 -1.25
97.0448 C6H6F+ 1 97.0448 -0.36
98.0399 C5H5FN+ 1 98.0401 -1.67
103.0542 C8H7+ 2 103.0542 -0.06
104.0495 C7H6N+ 1 104.0495 0.04
105.0445 C6H5N2+ 1 105.0447 -1.76
105.0573 C7H7N+ 1 105.0573 0.47
106.0651 C7H8N+ 1 106.0651 -0.43
107.0291 C7H4F+ 1 107.0292 -0.7
108.0243 C6H3FN+ 1 108.0244 -1.05
108.0369 C7H5F+ 1 108.037 -0.46
109.0322 C6H4FN+ 1 109.0322 -0.45
109.0448 C7H6F+ 1 109.0448 -0.41
110.0399 C6H5FN+ 1 110.0401 -1.03
110.0526 C7H7F+ 1 110.0526 -0.27
111.0478 C6H6FN+ 1 111.0479 -0.53
112.0558 C6H7FN+ 1 112.0557 0.95
113.0397 C6H6FO+ 1 113.0397 -0.53
115.0541 C9H7+ 2 115.0542 -0.75
116.0494 C8H6N+ 1 116.0495 -0.82
117.0447 C7H5N2+ 1 117.0447 -0.55
117.0572 C8H7N+ 1 117.0573 -0.86
118.065 C8H8N+ 1 118.0651 -0.98
119.0729 C8H9N+ 1 119.073 -0.59
120.037 C8H5F+ 1 120.037 0.42
121.0448 C8H6F+ 1 121.0448 -0.29
122.04 C7H5FN+ 1 122.0401 -0.6
122.0524 C8H7F+ 1 122.0526 -1.56
123.0354 C6H4FN2+ 1 123.0353 0.55
123.0477 C7H6FN+ 1 123.0479 -1.05
123.0601 C8H8F+ 1 123.0605 -2.97
124.0556 C7H7FN+ 1 124.0557 -0.76
125.0509 C6H6FN2+ 1 125.051 -0.66
125.0634 C7H8FN+ 1 125.0635 -1.19
126.034 C9H4N+ 1 126.0338 1.62
126.0588 C6H7FN2+ 1 126.0588 0.02
126.0712 C7H9FN+ 1 126.0714 -0.98
128.0495 C9H6N+ 1 128.0495 0.11
129.0446 C8H5N2+ 1 129.0447 -1.28
129.0573 C9H7N+ 1 129.0573 -0.24
130.0651 C9H8N+ 1 130.0651 -0.2
131.0603 C8H7N2+ 1 131.0604 -0.34
131.0728 C9H9N+ 1 131.073 -0.84
132.0442 C8H6NO+ 1 132.0444 -1.52
132.068 C8H8N2+ 1 132.0682 -1.13
132.0808 C9H10N+ 1 132.0808 0.49
133.0447 C9H6F+ 1 133.0448 -0.56
133.0523 C8H7NO+ 1 133.0522 0.34
133.0759 C8H9N2+ 1 133.076 -1.01
134.0399 C8H5FN+ 1 134.0401 -1.15
134.0599 C8H8NO+ 1 134.06 -0.67
135.0478 C8H6FN+ 1 135.0479 -0.73
136.0556 C8H7FN+ 1 136.0557 -0.62
137.0509 C7H6FN2+ 1 137.051 -0.39
137.0634 C8H8FN+ 1 137.0635 -1.01
138.0587 C7H7FN2+ 1 138.0588 -0.35
138.0713 C8H9FN+ 1 138.0714 -0.68
139.0665 C7H8FN2+ 1 139.0666 -0.81
140.0269 C7H5FO2+ 1 140.0268 1.01
140.0496 C10H6N+ 1 140.0495 0.75
141.0572 C10H7N+ 1 141.0573 -0.86
142.0526 C9H6N2+ 1 142.0525 0.64
142.0651 C10H8N+ 1 142.0651 -0.32
143.0604 C9H7N2+ 1 143.0604 0.46
143.0729 C10H9N+ 1 143.073 -0.21
144.0445 C9H6NO+ 1 144.0444 0.69
144.0558 C8H6N3+ 1 144.0556 1.02
144.0683 C9H8N2+ 1 144.0682 0.7
144.0807 C10H10N+ 1 144.0808 -0.53
145.0444 C10H6F+ 1 145.0448 -2.72
145.0645 C5H8FN3O+ 2 145.0646 -0.56
145.0761 C9H9N2+ 1 145.076 0.79
146.0399 C9H5FN+ 1 146.0401 -0.98
146.0523 C10H7F+ 1 146.0526 -1.92
146.06 C9H8NO+ 1 146.06 -0.55
147.0479 C9H6FN+ 1 147.0479 -0.13
148.0556 C9H7FN+ 1 148.0557 -0.63
149.0509 C8H6FN2+ 1 149.051 -0.09
149.0636 C9H8FN+ 1 149.0635 0.28
150.0588 C8H7FN2+ 1 150.0588 -0.12
150.0713 C9H9FN+ 1 150.0714 -0.49
151.0665 C8H8FN2+ 1 151.0666 -0.55
151.0792 C9H10FN+ 1 151.0792 0.21
152.0504 C8H7FNO+ 1 152.0506 -1.31
152.0743 C8H9FN2+ 1 152.0744 -0.58
153.0583 C8H8FNO+ 1 153.0584 -0.87
153.0821 C8H10FN2+ 1 153.0823 -0.93
154.04 C9H4N3+ 1 154.04 -0.15
154.065 C11H8N+ 1 154.0651 -0.56
155.0375 C7H6FNO2+ 1 155.0377 -1.08
155.0603 C10H7N2+ 1 155.0604 -0.16
155.0728 C11H9N+ 1 155.073 -0.71
156.0681 C10H8N2+ 1 156.0682 -0.51
157.0759 C10H9N2+ 1 157.076 -1.05
158.084 C10H10N2+ 1 158.0838 0.95
159.0918 C10H11N2+ 1 159.0917 1.04
160.0432 C9H5FN2+ 1 160.0431 0.51
160.0555 C10H7FN+ 1 160.0557 -1.21
160.0758 C10H10NO+ 1 160.0757 0.62
161.051 C9H6FN2+ 1 161.051 0.35
161.0634 C10H8FN+ 1 161.0635 -0.61
162.0463 C13H6+ 2 162.0464 -0.44
162.0589 C9H7FN2+ 1 162.0588 0.69
162.0712 C10H9FN+ 1 162.0714 -0.64
163.0665 C9H8FN2+ 1 163.0666 -0.69
163.0788 C10H10FN+ 1 163.0792 -2.51
164.0504 C9H7FNO+ 1 164.0506 -1.09
164.0743 C9H9FN2+ 1 164.0744 -0.66
164.0869 C10H11FN+ 1 164.087 -0.57
165.0822 C9H10FN2+ 1 165.0823 -0.44
166.0902 C9H11FN2+ 1 166.0901 1.04
167.061 C11H7N2+ 2 167.0604 4.04
167.0977 C9H12FN2+ 1 167.0979 -1.39
168.0681 C11H8N2+ 1 168.0682 -0.59
169.0759 C11H9N2+ 1 169.076 -0.68
170.0838 C11H10N2+ 1 170.0838 -0.47
171.0914 C11H11N2+ 1 171.0917 -1.78
172.0556 C11H7FN+ 1 172.0557 -0.6
173.051 C10H6FN2+ 1 173.051 0.21
173.0635 C11H8FN+ 1 173.0635 -0.11
174.0587 C10H7FN2+ 1 174.0588 -0.27
174.0714 C11H9FN+ 1 174.0714 0.03
175.0666 C10H8FN2+ 1 175.0666 -0.19
176.0747 C10H9FN2+ 1 176.0744 1.43
176.0866 C11H11FN+ 1 176.087 -2.41
177.0822 C10H10FN2+ 1 177.0823 -0.58
178.0901 C10H11FN2+ 1 178.0901 0.4
179.0375 C9H6FNO2+ 1 179.0377 -0.94
179.0615 C9H8FN2O+ 1 179.0615 -0.38
179.0979 C10H12FN2+ 1 179.0979 -0.18
180.0817 C10H11FNO+ 1 180.0819 -1.27
181.077 C9H10FN2O+ 1 181.0772 -0.7
181.0897 C10H12FNO+ 1 181.0897 -0.41
183.0916 C12H11N2+ 1 183.0917 -0.68
187.0666 C11H8FN2+ 1 187.0666 -0.12
188.0745 C11H9FN2+ 1 188.0744 0.33
188.0869 C12H11FN+ 1 188.087 -0.45
189.0822 C11H10FN2+ 1 189.0823 -0.17
190.0898 C11H11FN2+ 1 190.0901 -1.3
191.0976 C11H12FN2+ 1 191.0979 -1.53
195.0925 C10H12FN2O+ 2 195.0928 -1.73
196.1004 C10H13FN2O+ 2 196.1006 -1.24
201.0819 C12H10FN2+ 1 201.0823 -1.56
203.0978 C12H12FN2+ 1 203.0979 -0.26
209.1083 C11H14FN2O+ 2 209.1085 -0.66
215.118 C13H15N2O+ 2 215.1179 0.37
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
56.0495 14800585 175
60.0444 1096629.5 12
65.0386 734864.1 8
68.0494 207182.8 2
72.0444 327867.5 3
75.0229 673116.2 7
77.0386 579860.9 6
78.0338 246671.5 2
79.0292 258830.3 3
79.0542 206101.2 2
80.0495 151432 1
83.0291 2067212.1 24
84.037 540226 6
84.0444 1296101.2 15
85.0522 208522.6 2
89.0385 3034387 35
90.0338 827711.6 9
91.0541 2754197.2 32
92.0494 1116341.8 13
95.0491 1866056.2 22
96.0369 1096501.5 12
96.0443 903703.8 10
97.0448 2212673 26
98.0399 1224938.5 14
103.0542 3201155.2 37
104.0495 3435777.5 40
105.0445 1180553.1 13
105.0573 179734.8 2
106.0651 1502365.4 17
107.0291 2701094.5 31
108.0243 677874.4 8
108.0369 3098518 36
109.0322 1336889.1 15
109.0448 10655289 126
110.0399 2656708.8 31
110.0526 3129033 37
111.0478 8387111.5 99
112.0558 1244985.5 14
113.0397 776676.3 9
115.0541 10898598 128
116.0494 5676074 67
117.0447 880331.2 10
117.0572 8977913 106
118.065 4563780 54
119.0729 167346.6 1
120.037 223898.9 2
121.0448 876189.9 10
122.04 11390348 134
122.0524 1049578.5 12
123.0354 674998.1 7
123.0477 8257407 97
123.0601 1035704.5 12
124.0556 12557746 148
125.0509 5519822.5 65
125.0634 1143391.6 13
126.034 182814.2 2
126.0588 807932.9 9
126.0712 336082.6 3
128.0495 2913198 34
129.0446 1823682.6 21
129.0573 2004123.8 23
130.0651 7216461.5 85
131.0603 4329937.5 51
131.0728 724649.2 8
132.0442 567987.5 6
132.068 2014724.1 23
132.0808 620077.9 7
133.0447 1352388.1 16
133.0523 208123.3 2
133.0759 1745143.5 20
134.0399 2480869.2 29
134.0599 6266720 74
135.0478 51406256 608
136.0556 27826020 329
137.0509 10017859 118
137.0634 14106238 166
138.0587 3641097.8 43
138.0713 4400312.5 52
139.0665 3938555 46
140.0269 303360.9 3
140.0496 1124321.8 13
141.0572 1985955.1 23
142.0526 2221184.8 26
142.0651 5911227 69
143.0604 2934274.8 34
143.0729 2106087 24
144.0445 210210.1 2
144.0558 841228.6 9
144.0683 771775.9 9
144.0807 1626688.8 19
145.0444 204840.7 2
145.0645 148651.4 1
145.0761 1308157.8 15
146.0399 3458406.5 40
146.0523 210319.2 2
146.06 839661.5 9
147.0479 4912033 58
148.0556 84419632 999
149.0509 8585985 101
149.0636 5655635.5 66
150.0588 6060749 71
150.0713 9737059 115
151.0665 15122354 178
151.0792 825690.3 9
152.0504 1937348.4 22
152.0743 5780728.5 68
153.0583 177999 2
153.0821 3090257.5 36
154.04 971828.2 11
154.065 1408576.5 16
155.0375 616041.7 7
155.0603 1658084.8 19
155.0728 174796.8 2
156.0681 4057713.2 48
157.0759 2449710.2 28
158.084 153202.2 1
159.0918 735206.1 8
160.0432 145014.5 1
160.0555 1736221.4 20
160.0758 246642.1 2
161.051 958829.9 11
161.0634 6578837 77
162.0463 1473216.6 17
162.0589 2597589.5 30
162.0712 9488385 112
163.0665 12886432 152
163.0788 678076.2 8
164.0504 1425059.4 16
164.0743 1752653.4 20
164.0869 682433.4 8
165.0822 13185954 156
166.0902 764845.1 9
167.061 246885.2 2
167.0977 805315.1 9
168.0681 2495878.2 29
169.0759 10976243 129
170.0838 957484.9 11
171.0914 1730662.1 20
172.0556 3648290.5 43
173.051 2681230.5 31
173.0635 588734.1 6
174.0587 14777757 174
174.0714 1231927.1 14
175.0666 3887936 46
176.0747 1791971.1 21
176.0866 211251.2 2
177.0822 6189581.5 73
178.0901 751750.8 8
179.0375 1077803.1 12
179.0615 2139395.5 25
179.0979 1212769.1 14
180.0817 311850.8 3
181.077 1320690.4 15
181.0897 325253.8 3
183.0916 670612.7 7
187.0666 5532932.5 65
188.0745 553808.6 6
188.0869 187633.3 2
189.0822 6221027.5 73
190.0898 285531.9 3
191.0976 2703185.5 31
195.0925 1835334.4 21
196.1004 357425.2 4
201.0819 951109.1 11
203.0978 251805.6 2
209.1083 212198.4 2
215.118 259774 3
//
