ACCESSION: MSBNK-HBM4EU-HB001938
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 115%; 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 115% (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$CHROMATOGRAPHY: RETENTION_TIME 2.884 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 300.1476
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: splash10-0gdj-1920000000-c008996aea0f7366c37b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.19
70.0649 C4H8N+ 1 70.0651 -2.82
98.06 C5H8NO+ 1 98.06 -0.08
115.0543 C9H7+ 1 115.0542 0.49
140.062 C11H8+ 1 140.0621 -0.1
141.0698 C11H9+ 1 141.0699 -0.42
152.062 C12H8+ 1 152.0621 -0.28
165.0698 C13H9+ 1 165.0699 -0.7
167.0863 C13H11+ 1 167.0855 4.52
168.0569 C12H8O+ 1 168.057 -0.26
169.0649 C12H9O+ 1 169.0648 0.92
170.0729 C12H10O+ 1 170.0726 1.82
176.0622 C14H8+ 1 176.0621 0.74
177.0704 C14H9+ 1 177.0699 2.82
180.0571 C13H8O+ 1 180.057 0.57
181.0645 C13H9O+ 1 181.0648 -1.52
189.0699 C15H9+ 1 189.0699 0.05
192.0569 C14H8O+ 1 192.057 -0.35
195.0811 C14H11O+ 1 195.0804 3.53
196.0519 C13H8O2+ 1 196.0519 0.3
197.0594 C13H9O2+ 1 197.0597 -1.39
198.0674 C13H10O2+ 1 198.0675 -0.75
204.0569 C15H8O+ 1 204.057 -0.09
208.0512 C14H8O2+ 1 208.0519 -3.22
224.0457 C14H8O3+ 1 224.0468 -4.92
226.0623 C14H10O3+ 1 226.0624 -0.61
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
58.0649 1736.5 101
70.0649 3278.3 191
98.06 4744.5 277
115.0543 1707.1 99
140.062 1937.7 113
141.0698 1163.4 67
152.062 12368.5 722
165.0698 5257 307
167.0863 1592.1 93
168.0569 17093.7 999
169.0649 1702.7 99
170.0729 1021.7 59
176.0622 4467.7 261
177.0704 1667.2 97
180.0571 7497.3 438
181.0645 1983.4 115
189.0699 2617.3 152
192.0569 1494.8 87
195.0811 1498.1 87
196.0519 5492.8 321
197.0594 3977 232
198.0674 2344.2 136
204.0569 1855.6 108
208.0512 1357.8 79
224.0457 1110.5 64
226.0623 12906.1 754
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