ACCESSION: MSBNK-HBM4EU-HB001935
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 120%; 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 120% (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: splash10-0gb9-0900000000-b2ead7ebef0cd4724722
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.84
98.0601 C5H8NO+ 1 98.06 0.71
115.0538 C9H7+ 1 115.0542 -3.83
140.0619 C11H8+ 1 140.0621 -1.06
141.07 C11H9+ 1 141.0699 1
152.062 C12H8+ 1 152.0621 -0.52
153.0699 C12H9+ 1 153.0699 -0.1
164.0618 C13H8+ 1 164.0621 -1.76
165.0698 C13H9+ 1 165.0699 -0.63
168.057 C12H8O+ 1 168.057 0.1
169.0652 C12H9O+ 1 169.0648 2.19
176.0619 C14H8+ 1 176.0621 -1.12
178.0772 C14H10+ 1 178.0777 -3.04
180.057 C13H8O+ 1 180.057 0.22
181.0645 C13H9O+ 1 181.0648 -1.45
189.07 C15H9+ 1 189.0699 0.87
192.0565 C14H8O+ 1 192.057 -2.23
196.0519 C13H8O2+ 1 196.0519 -0.06
197.0599 C13H9O2+ 1 197.0597 1.19
198.0677 C13H10O2+ 1 198.0675 0.97
221.0601 C15H9O2+ 1 221.0597 1.87
226.062 C14H10O3+ 1 226.0624 -2.01
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
70.0651 2176.8 138
98.0601 2390.4 152
115.0538 1608.4 102
140.0619 2935.9 186
141.07 1840.8 117
152.062 15692.4 999
153.0699 1102.7 70
164.0618 1891.3 120
165.0698 7524.6 479
168.057 14114.6 898
169.0652 1118.7 71
176.0619 3003.8 191
178.0772 1744 111
180.057 6441.5 410
181.0645 2933.8 186
189.07 1923.3 122
192.0565 1503.7 95
196.0519 3511.4 223
197.0599 3757.1 239
198.0677 2019.4 128
221.0601 1393.7 88
226.062 6505.6 414
//
