ACCESSION: MSBNK-HBM4EU-HB001931
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 100%; 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 100% (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$CHROMATOGRAPHY: RETENTION_TIME 2.761 min
AC$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: splash10-002b-2960000000-e3fa5eb7be481beafed2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0649 C4H8N+ 1 70.0651 -2.8
71.0366 C3H5NO+ 1 71.0366 0.44
86.0601 C4H8NO+ 1 86.06 0.19
98.06 C5H8NO+ 1 98.06 -0.38
131.049 C9H7O+ 1 131.0491 -0.79
141.07 C11H9+ 1 141.0699 0.79
152.062 C12H8+ 1 152.0621 -0.32
153.0694 C12H9+ 1 153.0699 -3.29
157.0647 C11H9O+ 1 157.0648 -0.28
164.0619 C13H8+ 1 164.0621 -1.2
165.0699 C13H9+ 1 165.0699 0.3
166.0776 C13H10+ 1 166.0777 -0.7
167.0856 C13H11+ 1 167.0855 0.32
168.0569 C12H8O+ 1 168.057 -0.53
169.0649 C12H9O+ 1 169.0648 0.84
170.0728 C12H10O+ 1 170.0726 1.29
176.062 C14H8+ 1 176.0621 -0.52
177.0698 C14H9+ 1 177.0699 -0.23
178.0777 C14H10+ 1 178.0777 0.13
179.0859 C14H11+ 1 179.0855 2.11
180.0569 C13H8O+ 1 180.057 -0.12
181.0649 C13H9O+ 1 181.0648 0.41
189.0698 C15H9+ 1 189.0699 -0.5
192.0571 C14H8O+ 1 192.057 0.79
193.0649 C14H9O+ 1 193.0648 0.56
194.0722 C14H10O+ 1 194.0726 -2.26
195.0804 C14H11O+ 1 195.0804 -0.28
196.0519 C13H8O2+ 1 196.0519 -0.06
197.0596 C13H9O2+ 1 197.0597 -0.67
198.0675 C13H10O2+ 1 198.0675 -0.34
204.057 C15H8O+ 1 204.057 0.3
205.0646 C15H9O+ 1 205.0648 -0.88
208.0517 C14H8O2+ 1 208.0519 -0.93
210.0677 C14H10O2+ 1 210.0675 0.85
211.0754 C14H11O2+ 1 211.0754 0.13
220.0517 C15H8O2+ 1 220.0519 -0.63
221.06 C15H9O2+ 1 221.0597 1.32
223.0751 C15H11O2+ 1 223.0754 -1.14
224.0468 C14H8O3+ 1 224.0468 -0.07
226.0624 C14H10O3+ 1 226.0624 -0.19
252.0419 C15H8O4+ 1 252.0417 0.58
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
70.0649 10120 147
71.0366 1373.8 20
86.0601 3129.4 45
98.06 28234.7 411
131.049 2622.5 38
141.07 2704.2 39
152.062 11297 164
153.0694 2093.5 30
157.0647 2042 29
164.0619 1107.5 16
165.0699 9255.1 134
166.0776 2328.4 33
167.0856 4670.6 68
168.0569 26614.1 387
169.0649 3008.5 43
170.0728 1392.2 20
176.062 3990.7 58
177.0698 3929.3 57
178.0777 4414.8 64
179.0859 1572.2 22
180.0569 12221.3 177
181.0649 4726.4 68
189.0698 3625.2 52
192.0571 2936.5 42
193.0649 1639.1 23
194.0722 2335 34
195.0804 12922.4 188
196.0519 21492.6 312
197.0596 5954.2 86
198.0675 10309.2 150
204.057 3812.9 55
205.0646 2512.5 36
208.0517 5760.6 83
210.0677 2451.2 35
211.0754 6222.4 90
220.0517 2975.2 43
221.06 1921.4 27
223.0751 4902.4 71
224.0468 10674.6 155
226.0624 68607.5 999
252.0419 11157.3 162
//
