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MassBank Record: MSBNK-Eawag-EQ323555

Tetracycline; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ323555
RECORD_TITLE: Tetracycline; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-000i-3900000000-299e4496b1f8e2f213cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.024 C5H3- 1 63.024 -0.22
  65.0397 C5H5- 1 65.0397 -0.21
  65.9985 C3NO- 1 65.9985 -0.11
  68.9982 C3HO2- 1 68.9982 -0.04
  83.0502 C5H7O- 1 83.0502 0.02
  84.0091 C3H2NO2- 1 84.0091 0.45
  86.0247 C3H4NO2- 1 86.0248 -0.02
  87.0088 C3H3O3- 1 87.0088 0.14
  93.0346 C6H5O- 1 93.0346 0.56
  95.0138 C5H3O2- 1 95.0139 -0.56
  96.0092 C4H2NO2- 1 96.0091 0.61
  96.9932 C4HO3- 1 96.9931 0.64
  105.0347 C7H5O- 1 105.0346 1.25
  109.0296 C6H5O2- 1 109.0295 0.52
  111.0452 C6H7O2- 1 111.0452 0.42
  119.0138 C7H3O2- 1 119.0139 -0.78
  119.0501 C8H7O- 1 119.0502 -1.16
  121.0295 C7H5O2- 1 121.0295 0.14
  123.0454 C7H7O2- 1 123.0452 1.68
  124.0166 C6H4O3- 1 124.0166 -0.1
  125.0717 C6H9N2O- 1 125.072 -2.37
  126.0197 C5H4NO3- 1 126.0197 0.19
  126.0561 C6H8NO2- 1 126.0561 0.22
  133.0294 C8H5O2- 1 133.0295 -0.47
  134.0249 C7H4NO2- 1 134.0248 0.81
  135.0089 C7H3O3- 1 135.0088 0.91
  135.0452 C8H7O2- 1 135.0452 0.64
  136.0402 C7H6NO2- 1 136.0404 -1.56
  137.0242 C7H5O3- 1 137.0244 -1.52
  139.0148 C5H3N2O3- 1 139.0149 -0.54
  142.9985 C5H3O5- 1 142.9986 -0.4
  145.0296 C9H5O2- 1 145.0295 0.32
  146.0375 C9H6O2- 1 146.0373 1.45
  147.0451 C9H7O2- 1 147.0452 -0.5
  149.0245 C8H5O3- 1 149.0244 0.35
  152.0353 C7H6NO3- 1 152.0353 0.09
  159.0452 C10H7O2- 1 159.0452 0.55
  161.0244 C9H5O3- 1 161.0244 -0.36
  162.0196 C8H4NO3- 1 162.0197 -0.41
  163.0039 C8H3O4- 1 163.0037 1.09
  172.0525 C11H8O2- 1 172.053 -2.78
  173.0607 C11H9O2- 1 173.0608 -0.42
  174.0319 C10H6O3- 1 174.0322 -1.85
  175.0392 C10H7O3- 1 175.0401 -4.84
  183.0811 C13H11O- 1 183.0815 -2.29
  187.0398 C11H7O3- 1 187.0401 -1.48
  214.0637 C13H10O3- 1 214.0635 0.64
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  63.024 22988.6 97
  65.0397 11410 48
  65.9985 17586 74
  68.9982 19957.5 84
  83.0502 17083.7 72
  84.0091 38138.9 161
  86.0247 3922.9 16
  87.0088 1091.1 4
  93.0346 51931 219
  95.0138 8293.9 35
  96.0092 9850.3 41
  96.9932 8581.9 36
  105.0347 5072.6 21
  109.0296 31939.2 134
  111.0452 28926.3 122
  117.0347 31589.2178 133
  119.0138 10768.5 45
  119.0501 5786.2 24
  121.0295 6855.4 28
  123.0454 3957.1 16
  124.0166 3879.5 16
  125.0717 3240.8 13
  126.0197 1143.1 4
  126.0561 12588.3 53
  133.0294 9092.1 38
  134.0249 11735.9 49
  135.0089 26589.6 112
  135.0452 236451.8 999
  136.0402 3688.3 15
  137.0242 2640.3 11
  139.0148 16730.8 70
  142.9985 1827.6 7
  145.0296 13066.9 55
  146.0375 1670.1 7
  147.0451 5919.4 25
  149.0245 4348.3 18
  152.0353 1249.2 5
  159.0452 1763.7 7
  161.0244 88120.7 372
  162.0196 3709.4 15
  163.0039 1481 6
  172.0525 6511.2 27
  173.0607 12756.8 53
  174.0319 1824.5 7
  175.0392 1024.6 4
  183.0811 1448.3 6
  187.0398 7286.6 30
  214.0637 1361.3 5
//

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