ACCESSION: MSBNK-Eawag-EQ361051
RECORD_TITLE: Oxytetracycline; LC-ESI-QFT; MS2; CE: 15; 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 3610
CH$NAME: Oxytetracycline
CH$NAME: (4S,4aR,5S,5aR,6S,12aS)-4-(Dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide
CH$NAME: 2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H24N2O9
CH$EXACT_MASS: 460.14818
CH$SMILES: CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O
CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)
CH$LINK: CAS
79-57-2
CH$LINK: PUBCHEM
CID:54686003
CH$LINK: INCHIKEY
OWFJMIVZYSDULZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10482174
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 4.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 459.1405
MS$FOCUSED_ION: PRECURSOR_M/Z 459.1409
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$SPLASH: splash10-0a4i-0001900000-8933172ee2bd11c53e5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
142.0145 C5H4NO4- 1 142.0146 -0.92
151.0273 C7H5NO3- 1 151.0275 -1
163.0402 C9H7O3- 1 163.0401 1
168.0302 C7H6NO4- 1 168.0302 -0.36
169.0619 C7H9N2O3- 1 169.0619 0.38
180.03 C8H6NO4- 1 180.0302 -1.01
181.0379 C8H7NO4- 1 181.0381 -0.92
182.0823 C9H12NO3- 1 182.0823 0.29
195.0773 C9H11N2O3- 1 195.0775 -1.16
196.025 C8H6NO5- 1 196.0251 -0.9
201.0556 C12H9O3- 1 201.0557 -0.64
203.0715 C12H11O3- 1 203.0714 0.55
207.0774 C10H11N2O3- 1 207.0775 -0.56
211.0726 C9H11N2O4- 1 211.0724 0.61
213.0879 C9H13N2O4- 1 213.0881 -0.99
225.0881 C10H13N2O4- 1 225.0881 0
227.071 C14H11O3- 1 227.0714 -1.8
245.0453 C13H9O5- 1 245.0455 -0.84
247.061 C13H11O5- 1 247.0612 -0.84
271.0612 C15H11O5- 1 271.0612 -0.14
285.076 C16H13O5- 1 285.0768 -3.04
289.0716 C15H13O6- 1 289.0718 -0.49
295.0932 C13H15N2O6- 1 295.0936 -1.25
309.0769 C18H13O5- 1 309.0768 0.24
310.1446 C19H20NO3- 1 310.1449 -0.83
314.1033 C17H16NO5- 1 314.1034 -0.47
327.0876 C18H15O6- 1 327.0874 0.58
334.0722 C19H12NO5- 1 334.0721 0.19
335.0564 C19H11O6- 1 335.0561 0.8
336.1246 C20H18NO4- 1 336.1241 1.54
352.0828 C19H14NO6- 1 352.0827 0.48
353.0668 C19H13O7- 1 353.0667 0.46
353.0905 C19H15NO6- 1 353.0905 0.1
354.1346 C20H20NO5- 1 354.1347 -0.3
356.1138 C19H18NO6- 1 356.114 -0.34
370.0932 C19H16NO7- 1 370.0932 -0.15
371.1007 C19H17NO7- 1 371.1011 -0.84
372.1448 C20H22NO6- 1 372.1453 -1.13
374.1244 C19H20NO7- 1 374.1245 -0.44
378.062 C20H12NO7- 1 378.0619 0.14
379.1293 C21H19N2O5- 1 379.1299 -1.78
380.1136 C21H18NO6- 1 380.114 -1
387.1565 C20H23N2O6- 1 387.1562 0.75
396.0725 C20H14NO8- 1 396.0725 -0.08
397.0549 C20H13O9- 1 397.0565 -4.07
397.1405 C21H21N2O6- 1 397.1405 -0.05
398.1242 C21H20NO7- 1 398.1245 -0.92
413.1347 C21H21N2O7- 1 413.1354 -1.87
414.0824 C20H16NO9- 1 414.0831 -1.58
415.1508 C21H23N2O7- 1 415.1511 -0.54
416.1349 C21H22NO8- 1 416.1351 -0.48
423.1201 C22H19N2O7- 1 423.1198 0.86
424.1029 C22H18NO8- 1 424.1038 -2.17
441.1304 C22H21N2O8- 1 441.1303 0.16
442.1143 C22H20NO9- 1 442.1144 -0.21
459.1409 C22H23N2O9- 1 459.1409 0.1
460.1245 C22H22NO10- 2 460.1249 -0.85
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
142.0145 138274.3 21
151.0273 27622.8 4
163.0402 11432.3 1
168.0302 50491.6 7
169.0619 7551.7 1
180.03 22632.5 3
181.0379 16975.7 2
182.0823 11129.9 1
195.0773 42137.2 6
196.025 39889.7 6
201.0556 115856.1 17
203.0715 26692.6 4
207.0774 26552.1 4
211.0726 19527.3 2
213.0879 38578.3 5
225.0881 63416.2 9
227.071 14591 2
245.0453 60029.8 9
247.061 44385 6
271.0612 31812.5 4
285.076 7874.3 1
289.0716 164886 25
295.0932 8276.3 1
309.0769 25805 3
310.1446 10511.5 1
314.1033 24710.1 3
327.0876 15531.1 2
334.0722 7021.4 1
335.0564 9093.2 1
336.1246 7807.8 1
352.0828 36450.7 5
353.0668 21522.4 3
353.0905 88311.7 13
354.1346 52522.5 8
356.1138 14433.8 2
370.0932 112268.2 17
371.1007 179972.9 27
372.1448 56307.1 8
374.1244 767674.2 117
378.062 8301.2 1
379.1293 30844.1 4
380.1136 32742.9 4
387.1565 8569.8 1
396.0725 29642.2 4
397.0549 7788.9 1
397.1405 114795.5 17
398.1242 96892.4 14
413.1347 6618.9 1
414.0824 19972.1 3
415.1508 437142.3 66
416.1349 798847.3 121
423.1201 7068.9 1
424.1029 12570.8 1
441.1304 73944.8 11
442.1143 1615175.5 246
459.1409 6554102 999
460.1245 110640.8 16
//
