ACCESSION: MSBNK-HBM4EU-HB001911
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 40%; 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 40% (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$CHROMATOGRAPHY: RETENTION_TIME 3.320 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 300.1474
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-1922100000-4d9c4767196432bd67c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.22
86.06 C4H8NO+ 1 86.06 -0.27
98.06 C5H8NO+ 1 98.06 -0.28
126.0549 C6H8NO2+ 1 126.055 -0.75
154.0498 C7H8NO3+ 1 154.0499 -0.48
241.0859 C15H13O3+ 1 241.0859 -0.28
243.0648 C14H11O4+ 1 243.0652 -1.46
251.0702 C16H11O3+ 1 251.0703 -0.3
257.0807 C15H13O4+ 1 257.0808 -0.35
267.065 C16H11O4+ 1 267.0652 -0.68
269.0808 C16H13O4+ 1 269.0808 -0.2
279.0653 C17H11O4+ 1 279.0652 0.57
291.0651 C18H11O4+ 1 291.0652 -0.46
293.0811 C18H13O4+ 1 293.0808 1.03
296.1285 C18H18NO3+ 1 296.1281 1.3
297.0757 C17H13O5+ 1 297.0757 -0.13
309.0762 C18H13O5+ 1 309.0757 1.54
319.0605 C19H11O5+ 1 319.0601 1.18
321.0758 C19H13O5+ 1 321.0757 0.07
337.0706 C19H13O6+ 1 337.0707 -0.07
349.0708 C20H13O6+ 1 349.0707 0.4
365.0655 C20H13O7+ 1 365.0656 -0.18
392.1123 C22H18NO6+ 1 392.1129 -1.38
410.1235 C22H20NO7+ 1 410.1234 0.15
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
58.0649 1031.2 4
86.06 7118.7 32
98.06 41243.6 188
126.0549 10224.4 46
154.0498 218915.9 999
241.0859 13178.8 60
243.0648 1897.8 8
251.0702 3238 14
257.0807 9180.4 41
267.065 8331.2 38
269.0808 22654.5 103
279.0653 745.6 3
291.0651 2654.8 12
293.0811 1877.8 8
296.1285 1947.1 8
297.0757 5184.9 23
309.0762 978.7 4
319.0605 1507.1 6
321.0758 11528.6 52
337.0706 23832.6 108
349.0708 5583.1 25
365.0655 9300.4 42
392.1123 3408.6 15
410.1235 34637.2 158
//
