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MassBank Record: MSBNK-Eawag-EQ323553

Tetracycline; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ323553
RECORD_TITLE: Tetracycline; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, 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 3235

CH$NAME: Tetracycline
CH$NAME: (4S,4aS,5aS,6S,12aS)-4-(Dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide
CH$NAME: tetrex
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H24N2O8
CH$EXACT_MASS: 444.15327
CH$SMILES: C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O
CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
CH$LINK: CAS 60-54-8
CH$LINK: KEGG C06570
CH$LINK: PUBCHEM CID:54675776
CH$LINK: INCHIKEY OFVLGDICTFRJMM-WESIUVDSSA-N
CH$LINK: CHEMSPIDER 10257122
CH$LINK: COMPTOX DTXSID7023645

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 443.1464
MS$FOCUSED_ION: PRECURSOR_M/Z 443.146
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-01p9-1900000000-da0b69e206bb0369723c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0397 C5H5- 1 65.0397 0.71
  65.9986 C3NO- 1 65.9985 0.8
  68.9982 C3HO2- 1 68.9982 0.68
  83.0503 C5H7O- 1 83.0502 0.62
  84.0091 C3H2NO2- 1 84.0091 0.1
  86.0248 C3H4NO2- 1 86.0248 0.56
  87.0088 C3H3O3- 1 87.0088 0.6
  93.0346 C6H5O- 1 93.0346 0.02
  96.0091 C4H2NO2- 1 96.0091 0.29
  96.9931 C4HO3- 1 96.9931 -0.18
  99.0087 C4H3O3- 1 99.0088 -0.38
  100.0767 C5H10NO- 1 100.0768 -0.97
  109.0295 C6H5O2- 1 109.0295 0.25
  111.0088 C5H3O3- 1 111.0088 -0.07
  111.0452 C6H7O2- 1 111.0452 0.24
  119.0137 C7H3O2- 1 119.0139 -1.2
  119.0499 C8H7O- 1 119.0502 -2.76
  121.0294 C7H5O2- 1 121.0295 -0.93
  123.0451 C7H7O2- 1 123.0452 -0.19
  124.0041 C5H2NO3- 1 124.004 1
  124.0164 C6H4O3- 1 124.0166 -1.71
  125.072 C6H9N2O- 1 125.072 -0.05
  126.0196 C5H4NO3- 1 126.0197 -0.85
  126.0561 C6H8NO2- 1 126.0561 0.46
  133.0297 C8H5O2- 1 133.0295 1.41
  134.0248 C7H4NO2- 1 134.0248 0.43
  135.0088 C7H3O3- 1 135.0088 0.46
  135.0452 C8H7O2- 1 135.0452 0.5
  136.0402 C7H6NO2- 1 136.0404 -1.19
  137.0246 C7H5O3- 1 137.0244 1.19
  139.0149 C5H3N2O3- 1 139.0149 -0.33
  142.0146 C5H4NO4- 1 142.0146 -0.15
  142.9986 C5H3O5- 1 142.9986 -0.19
  145.0294 C9H5O2- 1 145.0295 -0.99
  146.0371 C9H6O2- 1 146.0373 -1.63
  147.0451 C9H7O2- 1 147.0452 -0.09
  149.0242 C8H5O3- 1 149.0244 -1.33
  152.0353 C7H6NO3- 1 152.0353 0.09
  153.0194 C7H5O4- 1 153.0193 0.18
  159.0451 C10H7O2- 1 159.0452 -0.27
  161.0243 C9H5O3- 1 161.0244 -0.48
  162.0197 C8H4NO3- 1 162.0197 0.02
  163.0034 C8H3O4- 1 163.0037 -1.61
  163.0399 C9H7O3- 1 163.0401 -0.78
  169.0619 C7H9N2O3- 1 169.0619 0.08
  172.053 C11H8O2- 1 172.053 -0.11
  173.0606 C11H9O2- 1 173.0608 -1
  175.0399 C10H7O3- 1 175.0401 -0.84
  180.0301 C8H6NO4- 1 180.0302 -0.62
  183.0815 C13H11O- 1 183.0815 -0.43
  187.0402 C11H7O3- 1 187.0401 0.76
  187.0766 C12H11O2- 1 187.0765 0.62
  189.0552 C11H9O3- 1 189.0557 -2.79
  201.0923 C13H13O2- 1 201.0921 0.88
  211.0758 C14H11O2- 1 211.0765 -3.05
  214.0634 C13H10O3- 1 214.0635 -0.81
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  65.0397 1574.5 16
  65.9986 5513.8 57
  68.9982 4333.4 44
  83.0503 1104.1 11
  84.0091 29683.6 307
  86.0248 4848.9 50
  87.0088 3600.4 37
  93.0346 2031.2 21
  96.0091 1953.7 20
  96.9931 5619.5 58
  99.0087 6613.8 68
  100.0767 4895.4 50
  109.0295 12908.3 133
  111.0088 2513.7 26
  111.0452 18468.4 191
  119.0137 1153.3 11
  119.0499 1063 11
  121.0294 1968.2 20
  123.0451 4375.5 45
  124.0041 1032.6 10
  124.0164 4388.1 45
  125.072 28161.1 291
  126.0196 4322.9 44
  126.0561 19129 198
  133.0297 8672.2 89
  134.0248 3550 36
  135.0088 15081.1 156
  135.0452 96418.9 999
  136.0402 4826.9 50
  137.0246 1730.1 17
  139.0149 5901.6 61
  142.0146 8263 85
  142.9986 6702.6 69
  145.0294 5967.6 61
  146.0371 1402.6 14
  147.0451 5270.3 54
  149.0242 6231.6 64
  152.0353 1987.6 20
  153.0194 1084.3 11
  159.0451 1134.4 11
  161.0243 94621 980
  162.0197 9940.8 102
  163.0034 3902.6 40
  163.0399 7125.6 73
  169.0619 3604.4 37
  172.053 1409.7 14
  173.0606 7265.2 75
  175.0399 3417.9 35
  180.0301 6196.3 64
  183.0815 1302.6 13
  187.0402 1707.8 17
  187.0766 18281.5 189
  189.0552 1210.3 12
  201.0923 3633.9 37
  211.0758 1782.1 18
  214.0634 1975.7 20
//

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