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MassBank Record: EQ361059

Oxytetracycline; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]-

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

ACCESSION: EQ361059
RECORD_TITLE: Oxytetracycline; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014i-9200000000-fbd845dd8054ff18abb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -1.65
  51.0239 C4H3- 1 51.024 -1.84
  53.0033 C3HO- 1 53.0033 -0.34
  55.0188 C3H3O- 1 55.0189 -1.79
  63.024 C5H3- 1 63.024 -0.06
  64.0192 C4H2N- 1 64.0193 -1.13
  65.0033 C4HO- 1 65.0033 -0.13
  65.0397 C5H5- 1 65.0397 0.1
  65.9985 C3NO- 1 65.9985 0.19
  67.0189 C4H3O- 1 67.0189 -0.57
  68.0143 C3H2NO- 1 68.0142 1.36
  68.9982 C3HO2- 1 68.9982 0.54
  69.0344 C4H5O- 1 69.0346 -2.44
  79.0189 C5H3O- 1 79.0189 -0.1
  89.0397 C7H5- 1 89.0397 -0.04
  91.0189 C6H3O- 1 91.0189 -0.42
  93.0346 C6H5O- 1 93.0346 -0.3
  95.0138 C5H3O2- 1 95.0139 -0.98
  96.0092 C4H2NO2- 1 96.0091 1.33
  108.0217 C6H4O2- 1 108.0217 0.3
  113.0396 C9H5- 1 113.0397 -0.39
  115.0553 C9H7- 1 115.0553 -0.21
  117.0347 C8H5O- 1 117.0346 0.7
  120.0088 C6H2NO2- 1 120.0091 -2.35
  130.042 C9H6O- 1 130.0424 -3.03
  139.0551 C11H7- 1 139.0553 -1.47
  141.0344 C10H5O- 1 141.0346 -1.62
  143.0501 C10H7O- 1 143.0502 -0.97
  145.0294 C9H5O2- 1 145.0295 -0.78
  167.0502 C12H7O- 1 167.0502 -0.41
  169.0291 C11H5O2- 1 169.0295 -2.38
  171.0452 C11H7O2- 1 171.0452 0.51
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  50.0035 21622.7 132
  51.0239 1613.7 9
  53.0033 9895.3 60
  55.0188 2030.6 12
  63.024 5375.5 32
  64.0192 3093.8 18
  65.0033 50501.1 308
  65.0397 21537.5 131
  65.9985 163381.2 999
  67.0189 5451.5 33
  68.0143 1697.9 10
  68.9982 31164.1 190
  69.0344 1650.1 10
  79.0189 1872 11
  89.0397 22620.7 138
  91.0189 11156 68
  93.0346 21020.3 128
  95.0138 8013.3 48
  96.0092 1318.3 8
  108.0217 10974.3 67
  113.0396 5928.6 36
  115.0553 7132.5 43
  117.0347 21553.3 131
  120.0088 2995.3 18
  130.042 4268.7 26
  139.0551 1330.3 8
  141.0344 4713.7 28
  143.0501 15411.4 94
  145.0294 7190.5 43
  167.0502 5257.3 32
  169.0291 2295.1 14
  171.0452 2550.7 15
//

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