ACCESSION: MSBNK-HBM4EU-HB001916
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tetracycline
CH$NAME: 2-[amino(hydroxy)methylidene]-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₄N₂O₈
CH$EXACT_MASS: 444.1533
CH$SMILES: [H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(C=CC=C1O)[C@@]3(C)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$LINK: INCHIKEY OFVLGDICTFRJMM-WESIUVDSSA-N
CH$LINK: CHEMSPIDER 10257122
CH$LINK: COMPTOX DTXSID7023645

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.655 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 300.1475
MS$FOCUSED_ION: PRECURSOR_M/Z 445.1605
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 2.9.1

PK$SPLASH: splash10-0udi-3962000000-5ed3e1921776b3b62e41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -2.89
  84.0444 C4H6NO+ 1 84.0444 0.24
  86.06 C4H8NO+ 1 86.06 -0.31
  98.0601 C5H8NO+ 1 98.06 0.24
  126.055 C6H8NO2+ 1 126.055 0.33
  152.0349 C7H6NO3+ 1 152.0342 4.41
  154.0499 C7H8NO3+ 1 154.0499 -0.01
  194.0446 C9H8NO4+ 1 194.0448 -0.74
  239.071 C15H11O3+ 1 239.0703 2.85
  241.086 C15H13O3+ 1 241.0859 0.26
  242.057 C14H10O4+ 1 242.0574 -1.52
  243.0653 C14H11O4+ 1 243.0652 0.5
  251.07 C16H11O3+ 1 251.0703 -0.91
  257.0812 C15H13O4+ 1 257.0808 1.3
  263.0702 C17H11O3+ 1 263.0703 -0.1
  267.0653 C16H11O4+ 1 267.0652 0.32
  269.081 C16H13O4+ 1 269.0808 0.46
  278.0579 C17H10O4+ 1 278.0574 2.02
  279.0664 C17H11O4+ 1 279.0652 4.48
  291.0653 C18H11O4+ 1 291.0652 0.53
  293.0816 C18H13O4+ 1 293.0808 2.63
  296.1286 C18H18NO3+ 1 296.1281 1.73
  297.0759 C17H13O5+ 1 297.0757 0.39
  306.0523 C18H10O5+ 1 306.0523 -0.01
  309.0762 C18H13O5+ 1 309.0757 1.34
  319.0609 C19H11O5+ 1 319.0601 2.4
  321.076 C19H13O5+ 1 321.0757 0.7
  334.0488 C19H10O6+ 2 334.0472 4.91
  337.0708 C19H13O6+ 1 337.0707 0.51
  349.0708 C20H13O6+ 1 349.0707 0.28
  392.113 C22H18NO6+ 1 392.1129 0.37
  410.1236 C22H20NO7+ 1 410.1234 0.37
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  58.065 3304.1 15
  84.0444 1996.2 9
  86.06 11371 54
  98.0601 71103.5 340
  126.055 14142.3 67
  152.0349 1268.4 6
  154.0499 208641.3 999
  194.0446 1721.9 8
  239.071 2545.5 12
  241.086 33584.4 160
  242.057 1096.4 5
  243.0653 4301.8 20
  251.07 6503.5 31
  257.0812 14703.9 70
  263.0702 1049.9 5
  267.0653 23186.2 111
  269.081 48710.1 233
  278.0579 1771.9 8
  279.0664 2123.2 10
  291.0653 7665.8 36
  293.0816 4300.1 20
  296.1286 3983.7 19
  297.0759 9560.5 45
  306.0523 1409.1 6
  309.0762 1377.9 6
  319.0609 5357.8 25
  321.076 16422.4 78
  334.0488 1507.5 7
  337.0708 33846.9 162
  349.0708 9400.7 45
  392.113 3181.3 15
  410.1236 13038.6 62
//