ACCESSION: MSBNK-HBM4EU-HB001930
RECORD_TITLE: Tetracycline; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 300.1475
MS$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$SPLASH: splash10-004j-3590000000-fb755d6b4235d0721dae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -4.21
  68.9972 C3HO2+ 1 68.9971 1.72
  70.065 C4H8N+ 1 70.0651 -1.93
  86.0599 C4H8NO+ 1 86.06 -1.38
  98.06 C5H8NO+ 1 98.06 -0.42
  131.0492 C9H7O+ 1 131.0491 0.52
  152.0621 C12H8+ 1 152.0621 0.48
  165.0698 C13H9+ 1 165.0699 -0.21
  167.0855 C13H11+ 1 167.0855 -0.2
  168.0569 C12H8O+ 1 168.057 -0.5
  177.0698 C14H9+ 1 177.0699 -0.36
  178.0782 C14H10+ 1 178.0777 2.99
  180.0569 C13H8O+ 1 180.057 -0.26
  181.0647 C13H9O+ 1 181.0648 -0.76
  195.0804 C14H11O+ 1 195.0804 -0.45
  196.0519 C13H8O2+ 1 196.0519 0
  197.0593 C13H9O2+ 1 197.0597 -2.09
  198.0672 C13H10O2+ 1 198.0675 -1.45
  205.0647 C15H9O+ 1 205.0648 -0.21
  207.0797 C15H11O+ 1 207.0804 -3.8
  208.0522 C14H8O2+ 1 208.0519 1.32
  211.0758 C14H11O2+ 1 211.0754 2.04
  220.0525 C15H8O2+ 1 220.0519 3
  221.0591 C15H9O2+ 1 221.0597 -2.81
  223.0752 C15H11O2+ 1 223.0754 -0.59
  224.0468 C14H8O3+ 1 224.0468 0.2
  226.0624 C14H10O3+ 1 226.0624 -0.4
  236.0471 C15H8O3+ 1 236.0468 1.21
  238.0616 C15H10O3+ 1 238.0624 -3.47
  239.0699 C15H11O3+ 1 239.0703 -1.66
  241.0853 C15H13O3+ 1 241.0859 -2.57
  242.0575 C14H10O4+ 1 242.0574 0.64
  250.0631 C16H10O3+ 1 250.0624 2.61
  252.0418 C15H8O4+ 1 252.0417 0.17
  254.0565 C15H10O4+ 1 254.0574 -3.42
  278.0575 C17H10O4+ 1 278.0574 0.52
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  58.0649 2385.1 48
  68.9972 1262.2 25
  70.065 7998.5 161
  86.0599 2298 46
  98.06 24142.3 487
  131.0492 1410.9 28
  152.0621 5370.4 108
  165.0698 4213.1 85
  167.0855 4062.3 82
  168.0569 11509.6 232
  177.0698 2979.8 60
  178.0782 1366.3 27
  180.0569 5289.9 106
  181.0647 2007 40
  195.0804 9574.3 193
  196.0519 13681 276
  197.0593 3533.9 71
  198.0672 4919.1 99
  205.0647 2639 53
  207.0797 1798.9 36
  208.0522 2358.5 47
  211.0758 3889.8 78
  220.0525 2315.8 46
  221.0591 1087.1 21
  223.0752 5832.3 117
  224.0468 6870 138
  226.0624 49482.9 999
  236.0471 1082.9 21
  238.0616 2185.4 44
  239.0699 1419 28
  241.0853 1696.6 34
  242.0575 4301.7 86
  250.0631 1411.5 28
  252.0418 12355.3 249
  254.0565 1877.3 37
  278.0575 3933.2 79
//