ACCESSION: MSBNK-HBM4EU-HB001928
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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 300.1475
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: splash10-0f92-2290000000-8b5492df7603207325df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.07
68.9971 C3HO2+ 1 68.9971 -0.05
70.065 C4H8N+ 1 70.0651 -1.71
86.0601 C4H8NO+ 1 86.06 1.01
98.0601 C5H8NO+ 1 98.06 0.2
126.0551 C6H8NO2+ 1 126.055 1.29
131.0494 C9H7O+ 1 131.0491 1.92
152.0617 C12H8+ 1 152.0621 -2.43
165.0705 C13H9+ 1 165.0699 3.76
167.0858 C13H11+ 1 167.0855 1.45
168.0571 C12H8O+ 1 168.057 1.04
177.0703 C14H9+ 1 177.0699 2.39
178.0777 C14H10+ 1 178.0777 -0.01
180.0565 C13H8O+ 1 180.057 -2.55
181.0647 C13H9O+ 1 181.0648 -0.25
185.0968 C13H13O+ 1 185.0961 3.85
187.0752 C12H11O2+ 1 187.0754 -0.86
195.0804 C14H11O+ 1 195.0804 -0.45
196.0518 C13H8O2+ 1 196.0519 -0.16
198.0673 C13H10O2+ 1 198.0675 -0.99
205.0641 C15H9O+ 1 205.0648 -3.48
207.0808 C15H11O+ 1 207.0804 1.5
208.0521 C14H8O2+ 1 208.0519 1.03
211.0755 C14H11O2+ 1 211.0754 0.81
213.0909 C14H13O2+ 1 213.091 -0.27
220.052 C15H8O2+ 1 220.0519 0.57
223.0753 C15H11O2+ 1 223.0754 -0.12
224.0468 C14H8O3+ 1 224.0468 0.13
226.0624 C14H10O3+ 1 226.0624 -0.07
235.0759 C16H11O2+ 1 235.0754 2.27
236.0471 C15H8O3+ 1 236.0468 1.46
238.063 C15H10O3+ 1 238.0624 2.24
239.0706 C15H11O3+ 1 239.0703 1.34
241.086 C15H13O3+ 1 241.0859 0.53
242.0574 C14H10O4+ 1 242.0574 0.26
247.0751 C17H11O2+ 1 247.0754 -1.19
250.0626 C16H10O3+ 1 250.0624 0.6
251.0707 C16H11O3+ 1 251.0703 1.52
252.0418 C15H8O4+ 1 252.0417 0.17
254.0573 C15H10O4+ 1 254.0574 -0.42
263.0706 C17H11O3+ 1 263.0703 1.21
267.0655 C16H11O4+ 1 267.0652 1.26
269.0807 C16H13O4+ 1 269.0808 -0.43
276.0405 C17H8O4+ 1 276.0417 -4.37
278.0576 C17H10O4+ 1 278.0574 0.96
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
58.0649 3491.2 57
68.9971 1218.5 20
70.065 7106.3 116
86.0601 5379.3 88
98.0601 46668.9 766
126.0551 1208.7 19
131.0494 2027.2 33
152.0617 1526.4 25
165.0705 2041.8 33
167.0858 3173.7 52
168.0571 3820.2 62
177.0703 2485.7 40
178.0777 1737.4 28
180.0565 2522 41
181.0647 1506.8 24
185.0968 1161.3 19
187.0752 2780.2 45
195.0804 11894.2 195
196.0518 8877.6 145
198.0673 5218.6 85
205.0641 1975.7 32
207.0808 2674.6 43
208.0521 1385 22
211.0755 6910.4 113
213.0909 4235.1 69
220.052 1688.6 27
223.0753 10350.9 170
224.0468 11142.9 183
226.0624 60817.6 999
235.0759 3818 62
236.0471 3034.2 49
238.063 4113 67
239.0706 4680.3 76
241.086 9481.9 155
242.0574 9533.5 156
247.0751 1375.6 22
250.0626 2835.2 46
251.0707 3367 55
252.0418 27202.9 446
254.0573 8586.8 141
263.0706 1376.2 22
267.0655 6215.8 102
269.0807 2426.3 39
276.0405 2362.3 38
278.0576 6317.9 103
//
