ACCESSION: MSBNK-HBM4EU-HB001936
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 105%; 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 105% (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 300.1476
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: splash10-00mk-1930000000-e4ce80691eb2222efb0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.06
70.065 C4H8N+ 1 70.0651 -1.84
98.06 C5H8NO+ 1 98.06 -0.15
115.0542 C9H7+ 1 115.0542 -0.51
140.0617 C11H8+ 1 140.0621 -2.28
141.0699 C11H9+ 1 141.0699 0.34
152.062 C12H8+ 1 152.0621 -0.38
165.07 C13H9+ 1 165.0699 0.5
167.0856 C13H11+ 1 167.0855 0.59
168.057 C12H8O+ 1 168.057 0.46
169.0648 C12H9O+ 1 169.0648 -0.16
170.0725 C12H10O+ 1 170.0726 -0.6
176.0621 C14H8+ 1 176.0621 0.04
177.0695 C14H9+ 1 177.0699 -2.18
178.0779 C14H10+ 1 178.0777 0.93
180.057 C13H8O+ 1 180.057 0.23
181.0649 C13H9O+ 1 181.0648 0.58
189.0698 C15H9+ 1 189.0699 -0.52
192.0576 C14H8O+ 1 192.057 3.14
195.0805 C14H11O+ 1 195.0804 0.09
196.052 C13H8O2+ 1 196.0519 0.61
197.0595 C13H9O2+ 1 197.0597 -1
198.0676 C13H10O2+ 1 198.0675 0.56
204.0567 C15H8O+ 1 204.057 -1.37
208.0513 C14H8O2+ 1 208.0519 -2.56
224.047 C14H8O3+ 1 224.0468 0.93
226.0624 C14H10O3+ 1 226.0624 -0.07
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
58.0649 2150.8 56
70.065 6844.5 179
98.06 16979.2 445
115.0542 2258.2 59
140.0617 1649.5 43
141.0699 1919 50
152.062 13667.4 358
165.07 8083.1 211
167.0856 4340.6 113
168.057 27449.1 719
169.0648 3071.9 80
170.0725 1254.7 32
176.0621 4358.1 114
177.0695 3715.7 97
178.0779 3687.6 96
180.057 13076.8 342
181.0649 3453.2 90
189.0698 2450.9 64
192.0576 3026.8 79
195.0805 8052.9 211
196.052 13531.6 354
197.0595 5886.2 154
198.0676 6454 169
204.0567 2092.6 54
208.0513 4334.4 113
224.047 5795 151
226.0624 38107.1 999
//
