ACCESSION: MSBNK-HBM4EU-HB001933
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 110%; 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 110% (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: splash10-00mk-1930000000-c18e4c8fab68dbbb5a6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -2.37
71.0364 C3H5NO+ 1 71.0366 -2.57
86.0601 C4H8NO+ 1 86.06 0.45
98.06 C5H8NO+ 1 98.06 -0.85
115.0543 C9H7+ 1 115.0542 0.81
131.049 C9H7O+ 1 131.0491 -1.26
140.0618 C11H8+ 1 140.0621 -2.15
141.0698 C11H9+ 1 141.0699 -0.51
152.0619 C12H8+ 1 152.0621 -0.82
153.0694 C12H9+ 1 153.0699 -3.19
157.0649 C11H9O+ 1 157.0648 0.69
164.0618 C13H8+ 1 164.0621 -1.29
165.0698 C13H9+ 1 165.0699 -0.35
166.078 C13H10+ 1 166.0777 1.59
167.0853 C13H11+ 1 167.0855 -1.24
168.0569 C12H8O+ 1 168.057 -0.26
169.0647 C12H9O+ 1 169.0648 -0.79
170.0724 C12H10O+ 1 170.0726 -1.49
176.0621 C14H8+ 1 176.0621 0
177.07 C14H9+ 1 177.0699 0.8
178.0776 C14H10+ 1 178.0777 -0.73
179.085 C14H11+ 1 179.0855 -3
180.0571 C13H8O+ 1 180.057 0.47
181.0649 C13H9O+ 1 181.0648 0.41
189.0701 C15H9+ 1 189.0699 1.28
192.0571 C14H8O+ 1 192.057 0.71
193.0653 C14H9O+ 1 193.0648 2.85
194.0721 C14H10O+ 1 194.0726 -2.41
195.0802 C14H11O+ 1 195.0804 -1.37
196.0517 C13H8O2+ 1 196.0519 -0.92
197.0595 C13H9O2+ 1 197.0597 -1.29
198.0674 C13H10O2+ 1 198.0675 -0.5
204.057 C15H8O+ 1 204.057 0.22
205.0644 C15H9O+ 1 205.0648 -1.7
208.0523 C14H8O2+ 1 208.0519 2.08
210.0675 C14H10O2+ 1 210.0675 -0.24
211.0752 C14H11O2+ 1 211.0754 -0.88
220.0517 C15H8O2+ 1 220.0519 -0.69
223.0753 C15H11O2+ 1 223.0754 -0.12
224.0466 C14H8O3+ 1 224.0468 -0.68
226.0624 C14H10O3+ 1 226.0624 -0.33
252.0421 C15H8O4+ 1 252.0417 1.73
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
70.065 6019.7 183
71.0364 1438 43
86.0601 1400.8 42
98.06 13287.9 405
115.0543 2428.8 74
131.049 1277.9 38
140.0618 4721 143
141.0698 2451.7 74
152.0619 18767.4 572
153.0694 1824.8 55
157.0649 1350.6 41
164.0618 2571.2 78
165.0698 8804.6 268
166.078 2024.8 61
167.0853 3535.8 107
168.0569 28922.6 882
169.0647 3018.5 92
170.0724 1556.5 47
176.0621 5975 182
177.07 3075 93
178.0776 4466.9 136
179.085 1378.3 42
180.0571 13006.1 396
181.0649 4548.8 138
189.0701 4421.3 134
192.0571 2671.8 81
193.0653 1362.3 41
194.0721 2072.4 63
195.0802 4984.1 151
196.0517 13211.9 402
197.0595 6601.1 201
198.0674 6145.3 187
204.057 2572.9 78
205.0644 1244.1 37
208.0523 3516.5 107
210.0675 1482.7 45
211.0752 1772 54
220.0517 2450.9 74
223.0753 1713.6 52
224.0466 5343.3 162
226.0624 32757.9 999
252.0421 2453.2 74
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