ACCESSION: MSBNK-HBM4EU-HB001921
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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: splash10-0fr5-3190000000-c9f4601521743480e76a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0649 C4H8N+ 1 70.0651 -3.43
84.0444 C4H6NO+ 1 84.0444 -0.3
86.06 C4H8NO+ 1 86.06 -0.02
98.06 C5H8NO+ 1 98.06 -0.23
126.0549 C6H8NO2+ 1 126.055 -0.16
139.0264 C6H5NO3+ 1 139.0264 -0.28
154.0498 C7H8NO3+ 1 154.0499 -0.66
187.0753 C12H11O2+ 1 187.0754 -0.04
195.0804 C14H11O+ 1 195.0804 -0.13
196.051 C13H8O2+ 1 196.0519 -4.66
197.0593 C13H9O2+ 1 197.0597 -2.07
198.0676 C13H10O2+ 1 198.0675 0.12
201.0546 C12H9O3+ 1 201.0546 -0.09
207.0805 C15H11O+ 1 207.0804 0.44
211.0754 C14H11O2+ 1 211.0754 0.33
213.0909 C14H13O2+ 1 213.091 -0.57
223.0752 C15H11O2+ 1 223.0754 -0.48
224.0469 C14H8O3+ 1 224.0468 0.53
225.0909 C15H13O2+ 1 225.091 -0.52
226.0624 C14H10O3+ 1 226.0624 -0.13
235.0749 C16H11O2+ 1 235.0754 -2.13
236.047 C15H8O3+ 1 236.0468 1.03
238.0618 C15H10O3+ 1 238.0624 -2.86
239.0703 C15H11O3+ 1 239.0703 0.23
241.0859 C15H13O3+ 1 241.0859 -0.19
242.0573 C14H10O4+ 1 242.0574 -0.39
243.0653 C14H11O4+ 1 243.0652 0.31
250.0626 C16H10O3+ 1 250.0624 0.54
251.0704 C16H11O3+ 1 251.0703 0.43
252.0417 C15H8O4+ 1 252.0417 -0.07
254.0574 C15H10O4+ 1 254.0574 0.08
263.0704 C17H11O3+ 1 263.0703 0.67
267.0653 C16H11O4+ 1 267.0652 0.29
269.0808 C16H13O4+ 1 269.0808 -0.03
276.0417 C17H8O4+ 1 276.0417 -0.1
278.0574 C17H10O4+ 1 278.0574 0.15
291.0651 C18H11O4+ 1 291.0652 -0.18
306.0527 C18H10O5+ 1 306.0523 1.31
334.0473 C19H10O6+ 1 334.0472 0.39
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
70.0649 5447.2 55
84.0444 1967.7 19
86.06 9072.1 92
98.06 98342.4 999
126.0549 6439.9 65
139.0264 2302.6 23
154.0498 10596.8 107
187.0753 3249.1 33
195.0804 10918.1 110
196.051 1620.4 16
197.0593 1944.5 19
198.0676 1816.6 18
201.0546 2228.2 22
207.0805 2154.9 21
211.0754 7272.6 73
213.0909 6262.7 63
223.0752 18144 184
224.0469 2298.1 23
225.0909 1375.2 13
226.0624 44536.5 452
235.0749 7294.2 74
236.047 3912.5 39
238.0618 3164.3 32
239.0703 9620.3 97
241.0859 47259.2 480
242.0573 14327.7 145
243.0653 2420.9 24
250.0626 1726.8 17
251.0704 12594.3 127
252.0417 32401.1 329
254.0574 19269.5 195
263.0704 6703.8 68
267.0653 29651.9 301
269.0808 27299.4 277
276.0417 3135.6 31
278.0574 12334.8 125
291.0651 4512.5 45
306.0527 3624.4 36
334.0473 6518.4 66
//
