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MassBank Record: EQ361001

Oxytetracycline; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+

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

ACCESSION: EQ361001
RECORD_TITLE: Oxytetracycline; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 461.1547
MS$FOCUSED_ION: PRECURSOR_M/Z 461.1555
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$SPLASH: splash10-01r6-0000900000-fac876dc86a4dcb21e48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  154.0494 C7H8NO3+ 1 154.0499 -2.79
  226.0708 C10H12NO5+ 1 226.071 -1.06
  243.0975 C10H15N2O5+ 1 243.0975 -0.03
  335.0539 C19H11O6+ 1 335.055 -3.18
  381.06 C20H13O8+ 1 381.0605 -1.4
  398.0872 C20H16NO8+ 1 398.087 0.32
  408.1078 C22H18NO7+ 1 408.1078 0.1
  426.1184 C22H20NO8+ 1 426.1183 0.06
  443.1449 C22H23N2O8+ 1 443.1449 -0.1
  444.1289 C22H22NO9+ 1 444.1289 0.05
  458.1449 C21H22N4O8+ 1 458.1432 3.74
  461.1553 C22H25N2O9+ 1 461.1555 -0.38
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  154.0494 32588.7 1
  226.0708 41401.1 1
  243.0975 142149.7 4
  335.0539 38630.5 1
  381.06 167407.9 5
  398.0872 916253.7 31
  408.1078 757016 25
  426.1184 26090844 883
  443.1449 29513326 999
  444.1289 11344894 384
  458.1449 46357.6 1
  461.1553 25373534 858
//

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