ACCESSION: MSBNK-HBM4EU-HB001918
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 55%; 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 55% (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: splash10-0gbd-3391000000-6c55138e93429622dd0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -3.81
70.0651 C4H8N+ 1 70.0651 -0.53
84.0446 C4H6NO+ 1 84.0444 2.33
86.06 C4H8NO+ 1 86.06 -0.14
98.0601 C5H8NO+ 1 98.06 0.24
126.0549 C6H8NO2+ 1 126.055 -0.16
139.0266 C6H5NO3+ 1 139.0264 1.58
152.0342 C7H6NO3+ 1 152.0342 0.2
154.0499 C7H8NO3+ 1 154.0499 -0.01
169.0034 C9HN2O2+ 1 169.0033 0.75
187.0754 C12H11O2+ 1 187.0754 0.06
194.0448 C9H8NO4+ 1 194.0448 0.05
195.0806 C14H11O+ 1 195.0804 0.99
211.0761 C14H11O2+ 1 211.0754 3.33
213.0912 C14H13O2+ 1 213.091 0.88
223.0752 C15H11O2+ 1 223.0754 -0.71
226.0629 C14H10O3+ 1 226.0624 2
235.0743 C16H11O2+ 1 235.0754 -4.59
236.0464 C15H8O3+ 1 236.0468 -1.74
239.0704 C15H11O3+ 1 239.0703 0.61
241.086 C15H13O3+ 1 241.0859 0.26
242.0573 C14H10O4+ 1 242.0574 -0.07
243.0653 C14H11O4+ 1 243.0652 0.57
251.0704 C16H11O3+ 1 251.0703 0.49
252.0421 C15H8O4+ 1 252.0417 1.44
253.0858 C16H13O3+ 1 253.0859 -0.39
254.0574 C15H10O4+ 1 254.0574 0.19
257.081 C15H13O4+ 1 257.0808 0.7
263.07 C17H11O3+ 1 263.0703 -0.91
267.0653 C16H11O4+ 1 267.0652 0.55
269.0809 C16H13O4+ 1 269.0808 0.23
278.0573 C17H10O4+ 1 278.0574 -0.29
279.065 C17H11O4+ 1 279.0652 -0.77
281.1042 C17H15NO3+ 1 281.1046 -1.52
291.0655 C18H11O4+ 1 291.0652 0.95
293.0807 C18H13O4+ 1 293.0808 -0.5
296.1283 C18H18NO3+ 1 296.1281 0.7
297.0761 C17H13O5+ 1 297.0757 1.11
303.0657 C19H11O4+ 1 303.0652 1.6
306.0532 C18H10O5+ 1 306.0523 2.98
309.0751 C18H13O5+ 1 309.0757 -2.12
319.0608 C19H11O5+ 1 319.0601 2.21
321.0764 C19H13O5+ 1 321.0757 1.93
334.047 C19H10O6+ 1 334.0472 -0.57
337.0708 C19H13O6+ 1 337.0707 0.33
349.071 C20H13O6+ 1 349.0707 0.98
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
58.0649 5856 50
70.0651 1478.3 12
84.0446 1935 16
86.06 12046.2 103
98.0601 116822.7 999
126.0549 17107.3 146
139.0266 1964.9 16
152.0342 1400.8 11
154.0499 93345.2 798
169.0034 1842.8 15
187.0754 3051.2 26
194.0448 2411.1 20
195.0806 1761 15
211.0761 2091.1 17
213.0912 3680.3 31
223.0752 7418.8 63
226.0629 5916.3 50
235.0743 1537.1 13
236.0464 1586.2 13
239.0704 5895.6 50
241.086 73455.8 628
242.0573 4702.8 40
243.0653 5272.3 45
251.0704 16859.1 144
252.0421 5378.1 45
253.0858 2127.8 18
254.0574 5243.9 44
257.081 18565.6 158
263.07 4654.9 39
267.0653 50734.7 433
269.0809 76804.8 656
278.0573 8134.7 69
279.065 4427.7 37
281.1042 1505.6 12
291.0655 13500.7 115
293.0807 6281.3 53
296.1283 4851.4 41
297.0761 3483.1 29
303.0657 1175.1 10
306.0532 2816.8 24
309.0751 1609.6 13
319.0608 5802.4 49
321.0764 10868.6 92
334.047 7667.6 65
337.0708 16296.4 139
349.071 6348.6 54
//
