ACCESSION: MSBNK-HBM4EU-HB001925
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 90%; 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 90% (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$CHROMATOGRAPHY: RETENTION_TIME 2.752 min
AC$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: splash10-004j-2390000000-e5dbee12e0c2e3fe9512
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0494 C4H6N+ 1 68.0495 -1.62
70.0649 C4H8N+ 1 70.0651 -2.99
86.06 C4H8NO+ 1 86.06 -0.73
98.06 C5H8NO+ 1 98.06 -0.3
131.0491 C9H7O+ 1 131.0491 -0.53
165.0699 C13H9+ 1 165.0699 -0.15
167.0857 C13H11+ 1 167.0855 0.77
168.0569 C12H8O+ 1 168.057 -0.53
169.0647 C12H9O+ 1 169.0648 -0.34
177.0697 C14H9+ 1 177.0699 -1.16
179.0848 C14H11+ 1 179.0855 -4.01
180.0571 C13H8O+ 1 180.057 0.48
181.0648 C13H9O+ 1 181.0648 -0.1
185.0958 C13H13O+ 1 185.0961 -1.61
187.0753 C12H11O2+ 1 187.0754 -0.12
195.0804 C14H11O+ 1 195.0804 -0.13
196.0518 C13H8O2+ 1 196.0519 -0.38
197.0598 C13H9O2+ 1 197.0597 0.72
198.0675 C13H10O2+ 1 198.0675 -0.27
205.0644 C15H9O+ 1 205.0648 -1.9
207.08 C15H11O+ 1 207.0804 -1.99
208.0521 C14H8O2+ 1 208.0519 1.09
211.0752 C14H11O2+ 1 211.0754 -0.54
213.0909 C14H13O2+ 1 213.091 -0.43
219.0803 C16H11O+ 1 219.0804 -0.86
220.052 C15H8O2+ 1 220.0519 0.58
223.0753 C15H11O2+ 1 223.0754 -0.34
224.0466 C14H8O3+ 1 224.0468 -0.77
226.0623 C14H10O3+ 1 226.0624 -0.53
235.0751 C16H11O2+ 1 235.0754 -1.28
236.047 C15H8O3+ 1 236.0468 0.9
238.0621 C15H10O3+ 1 238.0624 -1.39
239.0698 C15H11O3+ 1 239.0703 -1.81
241.0861 C15H13O3+ 1 241.0859 0.82
242.057 C14H10O4+ 1 242.0574 -1.34
250.0621 C16H10O3+ 1 250.0624 -1.47
251.07 C16H11O3+ 1 251.0703 -0.91
252.0416 C15H8O4+ 1 252.0417 -0.31
254.0573 C15H10O4+ 1 254.0574 -0.22
263.0695 C17H11O3+ 1 263.0703 -2.81
267.0642 C16H11O4+ 1 267.0652 -3.6
278.0571 C17H10O4+ 1 278.0574 -0.94
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
68.0494 1708.8 19
70.0649 11057 127
86.06 4697.5 54
98.06 50576.4 584
131.0491 2871.3 33
165.0699 4886.6 56
167.0857 4739.1 54
168.0569 12945.4 149
169.0647 2422.7 27
177.0697 3285.5 37
179.0848 2276.3 26
180.0571 5194.6 60
181.0648 2977.5 34
185.0958 1638.5 18
187.0753 1932.6 22
195.0804 15783.6 182
196.0518 16853.9 194
197.0598 4182.2 48
198.0675 6290.9 72
205.0644 3280.8 37
207.08 3347.5 38
208.0521 2683.6 31
211.0752 9447.9 109
213.0909 2007.7 23
219.0803 1595.6 18
220.052 3930.8 45
223.0753 11224.3 129
224.0466 15526.3 179
226.0623 86473.5 999
235.0751 3214.1 37
236.047 3219.2 37
238.0621 3507.7 40
239.0698 2888.5 33
241.0861 7345.7 84
242.057 7982.8 92
250.0621 2998.6 34
251.07 3261.5 37
252.0416 24813.6 286
254.0573 9670 111
263.0695 1374.5 15
267.0642 2214.3 25
278.0571 7317.9 84
//
