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MassBank Record: MSBNK-Eawag-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)

ACCESSION: MSBNK-Eawag-EQ323502
RECORD_TITLE: Tetracycline; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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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