ACCESSION: MSBNK-HBM4EU-HB001923
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 80%; 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 80% (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: splash10-0f92-2190000000-023d169064e29db3c881
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0497 C4H6N+ 1 68.0495 3.65
70.0649 C4H8N+ 1 70.0651 -2.67
84.0443 C4H6NO+ 1 84.0444 -1.03
86.06 C4H8NO+ 1 86.06 0.07
98.06 C5H8NO+ 1 98.06 -0.15
126.0551 C6H8NO2+ 1 126.055 0.93
131.049 C9H7O+ 1 131.0491 -1.35
139.0262 C6H5NO3+ 1 139.0264 -1.05
154.0503 C7H8NO3+ 1 154.0499 2.61
165.0702 C13H9+ 1 165.0699 2.07
167.0855 C13H11+ 1 167.0855 0.13
168.057 C12H8O+ 1 168.057 -0.08
169.0648 C12H9O+ 1 169.0648 0.2
177.0699 C14H9+ 1 177.0699 -0.12
179.0858 C14H11+ 1 179.0855 1.44
180.0573 C13H8O+ 1 180.057 1.92
181.0643 C13H9O+ 1 181.0648 -2.55
185.0955 C13H13O+ 1 185.0961 -3.17
187.0752 C12H11O2+ 1 187.0754 -0.78
195.0804 C14H11O+ 1 195.0804 -0.13
196.0518 C13H8O2+ 1 196.0519 -0.3
197.0597 C13H9O2+ 1 197.0597 -0.05
198.0674 C13H10O2+ 1 198.0675 -0.58
201.0544 C12H9O3+ 1 201.0546 -1.3
205.0642 C15H9O+ 1 205.0648 -3.09
207.0805 C15H11O+ 1 207.0804 0.44
208.0522 C14H8O2+ 1 208.0519 1.67
211.0755 C14H11O2+ 1 211.0754 0.62
213.0907 C14H13O2+ 1 213.091 -1.57
219.0806 C16H11O+ 1 219.0804 0.53
220.0519 C15H8O2+ 1 220.0519 0.3
223.0754 C15H11O2+ 1 223.0754 0
224.0467 C14H8O3+ 1 224.0468 -0.49
225.0904 C15H13O2+ 1 225.091 -2.62
226.0624 C14H10O3+ 1 226.0624 -0.33
235.0757 C16H11O2+ 1 235.0754 1.44
236.0468 C15H8O3+ 1 236.0468 0.13
238.0626 C15H10O3+ 1 238.0624 0.86
239.0704 C15H11O3+ 1 239.0703 0.48
241.0858 C15H13O3+ 1 241.0859 -0.32
242.0575 C14H10O4+ 1 242.0574 0.62
243.0645 C14H11O4+ 1 243.0652 -2.89
250.0624 C16H10O3+ 1 250.0624 -0.01
251.0706 C16H11O3+ 1 251.0703 1.16
252.0417 C15H8O4+ 1 252.0417 0.11
254.0572 C15H10O4+ 1 254.0574 -0.46
263.0702 C17H11O3+ 1 263.0703 -0.37
267.0651 C16H11O4+ 1 267.0652 -0.17
269.081 C16H13O4+ 1 269.0808 0.77
276.0422 C17H8O4+ 1 276.0417 1.89
278.0576 C17H10O4+ 1 278.0574 0.7
291.066 C18H11O4+ 1 291.0652 2.97
306.0536 C18H10O5+ 2 306.0523 4.4
334.048 C19H10O6+ 1 334.0472 2.49
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
68.0497 1074.4 13
70.0649 9351.4 119
84.0443 1245.8 15
86.06 6395.3 81
98.06 78239.2 999
126.0551 2711.1 34
131.049 2066.1 26
139.0262 1634.2 20
154.0503 2407.1 30
165.0702 1803.2 23
167.0855 3554.2 45
168.057 1923.6 24
169.0648 2641.1 33
177.0699 1806.9 23
179.0858 2296.5 29
180.0573 1467.6 18
181.0643 1794.5 22
185.0955 1821.3 23
187.0752 4389.6 56
195.0804 17634.9 225
196.0518 5728.8 73
197.0597 2426.9 30
198.0674 5457.2 69
201.0544 1487.9 18
205.0642 1382.1 17
207.0805 3066.5 39
208.0522 1329.2 16
211.0755 8749.3 111
213.0907 6690.8 85
219.0806 1574.7 20
220.0519 1519.8 19
223.0754 16577.9 211
224.0467 10215.7 130
225.0904 1301.3 16
226.0624 77565.9 990
235.0757 6528.1 83
236.0468 4332 55
238.0626 5888.5 75
239.0704 6743.5 86
241.0858 22491.9 287
242.0575 13269 169
243.0645 1425.4 18
250.0624 3418.6 43
251.0706 6892.2 88
252.0417 41726.1 532
254.0572 17738.1 226
263.0702 4650.8 59
267.0651 12140.9 155
269.081 7769.7 99
276.0422 2819.6 36
278.0576 13461.7 171
291.066 1533.1 19
306.0536 1996.7 25
334.048 2754 35
//
