ACCESSION: MSBNK-HBM4EU-HB001915
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 60%; 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 60% (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: splash10-0gbd-3290000000-60aa4a3e45b4f1f684ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.68
84.0443 C4H6NO+ 1 84.0444 -0.8
86.06 C4H8NO+ 1 86.06 -0.71
98.06 C5H8NO+ 1 98.06 -0.36
126.0549 C6H8NO2+ 1 126.055 -0.08
139.0262 C6H5NO3+ 1 139.0264 -1.07
152.0337 C7H6NO3+ 1 152.0342 -3.51
154.0498 C7H8NO3+ 1 154.0499 -0.38
187.0756 C12H11O2+ 1 187.0754 1.44
194.0449 C9H8NO4+ 1 194.0448 0.64
211.0755 C14H11O2+ 1 211.0754 0.47
213.0909 C14H13O2+ 1 213.091 -0.58
223.0752 C15H11O2+ 1 223.0754 -0.49
239.0701 C15H11O3+ 1 239.0703 -0.69
241.0859 C15H13O3+ 1 241.0859 -0.28
242.0576 C14H10O4+ 1 242.0574 1.16
243.0653 C14H11O4+ 1 243.0652 0.55
251.0703 C16H11O3+ 1 251.0703 0.01
253.0863 C16H13O3+ 1 253.0859 1.67
257.0806 C15H13O4+ 1 257.0808 -1.06
263.0698 C17H11O3+ 1 263.0703 -1.7
267.0652 C16H11O4+ 1 267.0652 0.23
269.0808 C16H13O4+ 1 269.0808 -0.31
278.0573 C17H10O4+ 1 278.0574 -0.26
279.0652 C17H11O4+ 1 279.0652 -0.08
291.0652 C18H11O4+ 1 291.0652 0.17
293.0806 C18H13O4+ 1 293.0808 -0.84
296.1277 C18H18NO3+ 1 296.1281 -1.27
297.0746 C17H13O5+ 1 297.0757 -3.83
309.0759 C18H13O5+ 1 309.0757 0.46
319.0603 C19H11O5+ 1 319.0601 0.61
321.0763 C19H13O5+ 1 321.0757 1.59
334.0472 C19H10O6+ 1 334.0472 0.01
337.0709 C19H13O6+ 1 337.0707 0.65
349.0707 C20H13O6+ 1 349.0707 0.13
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
58.0649 4802.1 43
84.0443 2215.5 20
86.06 12366.2 111
98.06 110374.7 999
126.0549 13053.9 118
139.0262 2880.1 26
152.0337 1203.2 10
154.0498 48202.1 436
187.0756 2338.8 21
194.0449 1319.5 11
211.0755 3506.7 31
213.0909 4467.9 40
223.0752 11231.4 101
239.0701 9564.7 86
241.0859 67652.2 612
242.0576 8315.2 75
243.0653 4419.1 39
251.0703 15205.7 137
253.0863 1629.1 14
257.0806 10884.5 98
263.0698 6428.3 58
267.0652 50436.5 456
269.0808 62506.2 565
278.0573 10547.3 95
279.0652 3795.1 34
291.0652 11425.9 103
293.0806 5128.4 46
296.1277 3619 32
297.0746 2214.5 20
309.0759 1115.8 10
319.0603 2283.7 20
321.0763 5785.1 52
334.0472 7998.5 72
337.0709 6089.3 55
349.0707 2499.8 22
//
