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MassBank Record: MSBNK-Eawag-EQ323501

Tetracycline; 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: MSBNK-Eawag-EQ323501
RECORD_TITLE: Tetracycline; LC-ESI-QFT; MS2; CE: 15; 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 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 4.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 445.1606
MS$FOCUSED_ION: PRECURSOR_M/Z 445.1605
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$SPLASH: splash10-01ta-0000900000-e5ca6594fe72eb2bcd1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0029 C4HN2O2+ 1 109.0033 -2.97
  154.0497 C7H8NO3+ 1 154.0499 -1.23
  171.0763 C7H11N2O3+ 1 171.0764 -0.4
  337.0704 C19H13O6+ 1 337.0707 -0.64
  365.0673 C20H13O7+ 1 365.0656 4.66
  382.0926 C20H16NO7+ 1 382.0921 1.31
  392.1126 C22H18NO6+ 1 392.1129 -0.6
  410.1235 C22H20NO7+ 1 410.1234 0.13
  427.1501 C22H23N2O7+ 1 427.15 0.17
  428.1341 C22H22NO8+ 1 428.134 0.13
  445.1607 C22H25N2O8+ 1 445.1605 0.31
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  109.0029 63071.7 1
  154.0497 1011377.6 27
  171.0763 462490.5 12
  337.0704 111680.9 3
  365.0673 97006.5 2
  382.0926 125496.1 3
  392.1126 315639.7 8
  410.1235 33885433.1 932
  427.1501 36289544.1 999
  428.1341 13518250.7 372
  445.1607 30223938.1 832
//

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