MassBank Record: EQ323502



 Tetracycline; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ323502
RECORD_TITLE: Tetracycline; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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: splash10-0ik9-0402900000-9ef4a0d08180ce9b2a1c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0651 C3H8N+ 1 58.0651 -0.61 84.0443 C4H6NO+ 1 84.0444 -1.31 86.06 C4H8NO+ 1 86.06 -0.93 98.0601 C5H8NO+ 1 98.06 0.1 126.0549 C6H8NO2+ 1 126.055 -0.59 154.0498 C7H8NO3+ 1 154.0499 -0.39 157.037 C6H7NO4+ 1 157.037 0.45 171.0764 C7H11N2O3+ 1 171.0764 -0.11 172.0603 C7H10NO4+ 1 172.0604 -0.95 241.0858 C15H13O3+ 1 241.0859 -0.38 243.0651 C14H11O4+ 1 243.0652 -0.52 251.0698 C16H11O3+ 1 251.0703 -1.79 255.0648 C15H11O4+ 1 255.0652 -1.71 257.0806 C15H13O4+ 1 257.0808 -1.07 267.0647 C16H11O4+ 1 267.0652 -1.89 269.0804 C16H13O4+ 1 269.0808 -1.65 279.0652 C17H11O4+ 1 279.0652 -0.09 285.0759 C16H13O5+ 1 285.0757 0.35 291.0646 C18H11O4+ 1 291.0652 -2.01 293.0808 C18H13O4+ 1 293.0808 0.05 296.1283 C18H18NO3+ 1 296.1281 0.71 297.0759 C17H13O5+ 1 297.0757 0.61 309.0752 C18H13O5+ 1 309.0757 -1.81 314.1381 C18H20NO4+ 1 314.1387 -1.73 319.0591 C19H11O5+ 1 319.0601 -3.01 321.0757 C19H13O5+ 1 321.0757 -0.16 334.0461 C19H10O6+ 1 334.0472 -3.38 337.0705 C19H13O6+ 1 337.0707 -0.43 347.0543 C20H11O6+ 1 347.055 -1.91 349.0708 C20H13O6+ 1 349.0707 0.42 355.0812 C19H15O7+ 1 355.0812 -0.19 364.1185 C21H18NO5+ 1 364.1179 1.49 365.0657 C20H13O7+ 1 365.0656 0.19 383.0765 C20H15O8+ 1 383.0761 1.01 392.113 C22H18NO6+ 1 392.1129 0.25 410.1235 C22H20NO7+ 1 410.1234 0.13 427.1497 C22H23N2O7+ 1 427.15 -0.53 428.134 C22H22NO8+ 1 428.134 0.02 445.1594 C22H25N2O8+ 1 445.1605 -2.61 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 58.0651 242065.2 4 84.0443 93178 1 86.06 892572 15 98.0601 2601750 46 126.0549 1506714 26 154.0498 29151725.5 516 157.037 56597.7 1 171.0764 176187.9 3 172.0603 983993.4 17 241.0858 559429 9 243.0651 139227 2 251.0698 221721.8 3 255.0648 62386.5 1 257.0806 943757 16 267.0647 810837.9 14 269.0804 1876529.1 33 279.0652 116726.7 2 285.0759 57646.4 1 291.0646 134747.5 2 293.0808 160042.9 2 296.1283 232557.8 4 297.0759 624290 11 309.0752 64977.8 1 314.1381 142716.8 2 319.0591 248721.2 4 321.0757 2648840.6 46 334.0461 79161 1 337.0705 4986973.6 88 347.0543 283924.1 5 349.0708 1441202 25 355.0812 869000.1 15 364.1185 408372.6 7 365.0657 4171872.8 73 383.0765 301475.9 5 392.113 2461458.9 43 410.1235 56421169.7 999 427.1497 725892.5 12 428.134 1725286.4 30 445.1594 56676.6 1 //

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