ACCESSION: MSBNK-HBM4EU-HB001920
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 65%; 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 65% (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: splash10-0fr5-3190000000-7782b3ac7e3a0c7e3b14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -3.68
70.065 C4H8N+ 1 70.0651 -1.4
84.0443 C4H6NO+ 1 84.0444 -1.03
86.0601 C4H8NO+ 1 86.06 0.13
98.0601 C5H8NO+ 1 98.06 0.24
126.055 C6H8NO2+ 1 126.055 0.21
139.0262 C6H5NO3+ 1 139.0264 -1.6
152.0345 C7H6NO3+ 1 152.0342 1.9
154.0499 C7H8NO3+ 1 154.0499 0.09
187.0755 C12H11O2+ 1 187.0754 0.79
194.0454 C9H8NO4+ 1 194.0448 3.04
195.0802 C14H11O+ 1 195.0804 -1.04
211.075 C14H11O2+ 1 211.0754 -1.51
213.091 C14H13O2+ 1 213.091 0.02
223.0755 C15H11O2+ 1 223.0754 0.72
226.0626 C14H10O3+ 1 226.0624 0.58
235.0753 C16H11O2+ 1 235.0754 -0.24
236.0471 C15H8O3+ 1 236.0468 1.3
239.0703 C15H11O3+ 1 239.0703 0.29
241.086 C15H13O3+ 1 241.0859 0.32
242.0574 C14H10O4+ 1 242.0574 0.37
243.0653 C14H11O4+ 1 243.0652 0.57
251.0704 C16H11O3+ 1 251.0703 0.49
252.0418 C15H8O4+ 1 252.0417 0.53
253.0857 C16H13O3+ 1 253.0859 -0.94
254.0574 C15H10O4+ 1 254.0574 0.31
257.0809 C15H13O4+ 1 257.0808 0.23
263.0702 C17H11O3+ 1 263.0703 -0.33
267.0653 C16H11O4+ 1 267.0652 0.55
269.0809 C16H13O4+ 1 269.0808 0.34
278.0572 C17H10O4+ 1 278.0574 -0.51
279.0656 C17H11O4+ 1 279.0652 1.53
281.1042 C17H15NO3+ 1 281.1046 -1.52
291.065 C18H11O4+ 1 291.0652 -0.73
293.0812 C18H13O4+ 1 293.0808 1.38
296.1287 C18H18NO3+ 1 296.1281 2.04
303.0657 C19H11O4+ 1 303.0652 1.6
306.0531 C18H10O5+ 1 306.0523 2.78
319.0603 C19H11O5+ 1 319.0601 0.68
321.076 C19H13O5+ 1 321.0757 0.7
334.0476 C19H10O6+ 1 334.0472 1.35
337.0717 C19H13O6+ 2 337.0707 3.14
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
58.0649 5435.6 46
70.065 4602.9 39
84.0443 1523.3 12
86.0601 12633.9 107
98.0601 117547.7 999
126.055 11614 98
139.0262 3617.2 30
152.0345 1283.1 10
154.0499 25252.3 214
187.0755 4342.2 36
194.0454 1823.9 15
195.0802 5738 48
211.075 6027.5 51
213.091 8410.5 71
223.0755 15685.4 133
226.0626 28879 245
235.0753 6613.4 56
236.0471 2395.4 20
239.0703 9470.7 80
241.086 65744 558
242.0574 12124.1 103
243.0653 3767.6 32
251.0704 15636.1 132
252.0418 22424.6 190
253.0857 2793 23
254.0574 17226.3 146
257.0809 7268 61
263.0702 8553.9 72
267.0653 45863.2 389
269.0809 43839.1 372
278.0572 12577.7 106
279.0656 2632.2 22
281.1042 3061.2 26
291.065 8154.7 69
293.0812 3872.7 32
296.1287 2738.8 23
303.0657 1116.3 9
306.0531 3348.1 28
319.0603 1897.4 16
321.076 2406.3 20
334.0476 8481.2 72
337.0717 2630.4 22
//
