ACCESSION: MSBNK-HBM4EU-HB001913
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 50%; 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 50% (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: splash10-0uxs-4692000000-39c86000e9b9e78c846e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.61
84.0444 C4H6NO+ 1 84.0444 -0.35
86.06 C4H8NO+ 1 86.06 -0.45
98.06 C5H8NO+ 1 98.06 -0.44
126.0548 C6H8NO2+ 1 126.055 -0.93
139.0259 C6H5NO3+ 1 139.0264 -3.27
152.0342 C7H6NO3+ 1 152.0342 -0.4
154.0498 C7H8NO3+ 1 154.0499 -0.58
187.0751 C12H11O2+ 1 187.0754 -1.49
194.0443 C9H8NO4+ 1 194.0448 -2.43
211.0755 C14H11O2+ 1 211.0754 0.62
213.0915 C14H13O2+ 1 213.091 2.22
223.075 C15H11O2+ 1 223.0754 -1.59
239.0703 C15H11O3+ 1 239.0703 0.14
241.0858 C15H13O3+ 1 241.0859 -0.47
242.0575 C14H10O4+ 1 242.0574 0.6
243.0653 C14H11O4+ 1 243.0652 0.61
251.0702 C16H11O3+ 1 251.0703 -0.48
253.0866 C16H13O3+ 1 253.0859 2.63
257.0807 C15H13O4+ 1 257.0808 -0.35
263.071 C17H11O3+ 1 263.0703 2.59
267.0652 C16H11O4+ 1 267.0652 0.23
269.0807 C16H13O4+ 1 269.0808 -0.42
278.0571 C17H10O4+ 1 278.0574 -1.03
279.0652 C17H11O4+ 1 279.0652 -0.08
291.0649 C18H11O4+ 1 291.0652 -0.88
293.081 C18H13O4+ 1 293.0808 0.41
296.1287 C18H18NO3+ 1 296.1281 2.02
297.0757 C17H13O5+ 1 297.0757 -0.13
309.0768 C18H13O5+ 1 309.0757 3.32
319.0605 C19H11O5+ 1 319.0601 1.28
321.0756 C19H13O5+ 1 321.0757 -0.31
334.0465 C19H10O6+ 1 334.0472 -2.09
337.0706 C19H13O6+ 1 337.0707 -0.16
349.0708 C20H13O6+ 1 349.0707 0.4
365.0659 C20H13O7+ 1 365.0656 0.82
410.1236 C22H20NO7+ 1 410.1234 0.37
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
58.0649 4202.7 31
84.0444 1469 10
86.06 10697.9 79
98.06 86953 645
126.0548 18507.3 137
139.0259 2131.8 15
152.0342 1638.7 12
154.0498 134634.9 999
187.0751 2194.9 16
194.0443 2108 15
211.0755 1755.3 13
213.0915 1631 12
223.075 2800.9 20
239.0703 3488.6 25
241.0858 49968.1 370
242.0575 2089.9 15
243.0653 5067.4 37
251.0702 10724.4 79
253.0866 1484.8 11
257.0807 16253.9 120
263.071 2741.8 20
267.0652 34955.7 259
269.0807 59929.6 444
278.0571 2787.9 20
279.0652 3585.4 26
291.0649 10286 76
293.081 4814 35
296.1287 4149.4 30
297.0757 6892.6 51
309.0768 1278.1 9
319.0605 4482.4 33
321.0756 13864.7 102
334.0465 3175.3 23
337.0706 21206.9 157
349.0708 9816.6 72
365.0659 2335.3 17
410.1236 2538.9 18
//
