ACCESSION: MSBNK-BAFG-CSL23111010002
RECORD_TITLE: Doxycycline; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Doxycycline
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C₂₂H₂₄N₂O₈
CH$EXACT_MASS: 444.1533
CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)
CH$LINK: CAS 564-25-0
CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.499 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 445.1605
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0v4l-0293000000-6835ac4732c4b8efef73
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  58.0743 1 52
  84.0492 0.8 41
  98.0641 7.6 397
  126.057 3.4 177
  129.0711 0.5 26
  137.0247 0.9 47
  139.0338 0.7 36
  145.0645 1 52
  147.08 0.8 41
  152.0364 0.5 26
  152.0605 0.4 20
  154.0515 7.3 381
  157.0668 0.7 36
  159.0823 0.6 31
  164.0687 0.4 20
  165.0203 1.2 62
  168.061 0.8 41
  173.062 1 52
  174.0685 1.4 73
  175.0757 2.8 146
  179.0871 0.5 26
  180.0705 0.4 20
  181.0665 0.4 20
  182.0843 0.4 20
  183.0797 0.5 26
  185.0629 0.5 26
  185.0992 0.6 31
  187.0422 0.7 36
  187.0763 2.4 125
  192.0671 0.8 41
  195.0839 1.3 67
  198.0695 0.7 36
  199.0804 1.6 83
  201.0212 0.7 36
  201.0548 12.4 648
  207.0825 0.8 41
  208.0621 0.9 47
  210.0675 0.7 36
  211.073 1.9 99
  213.0577 0.5 26
  213.091 2.7 141
  215.0709 0.8 41
  219.0844 0.5 26
  221.0615 0.4 20
  223.0777 2 104
  225.0925 2.1 109
  226.061 1.7 88
  227.0696 1 52
  227.0802 0.6 31
  229.0501 0.7 36
  232.0568 0.6 31
  235.0763 1.5 78
  236.0521 0.5 26
  237.0569 0.5 26
  237.0923 1.1 57
  238.0608 0.7 36
  239.0712 4.6 240
  240.0763 0.7 36
  241.0852 5.6 292
  242.0591 1 52
  243.0999 0.7 36
  247.0723 1.6 83
  249.0594 0.6 31
  249.0887 0.7 36
  250.0629 1.5 78
  251.0708 2.5 130
  252.0427 6.2 324
  253.0862 3.7 193
  254.0586 0.6 31
  255.0682 2 104
  257.0825 1.4 73
  263.0733 1.3 67
  265.0877 2.2 115
  266.0554 0.7 36
  267.0652 19.1 999
  269.0821 6.5 339
  275.0723 1.8 94
  277.0867 1 52
  278.0552 3 156
  279.0646 2.8 146
  281.0779 0.9 47
  281.0943 1.6 83
  283.0585 0.7 36
  285.0723 2.7 141
  291.0687 2.5 130
  292.1379 0.6 31
  292.1526 0.4 20
  293.079 8.9 465
  293.1087 0.4 20
  295.0992 0.8 41
  296.1283 2.2 115
  297.0781 1.3 67
  303.0648 2.6 135
  306.0493 3.5 183
  309.0744 1.3 67
  311.1031 0.5 26
  314.1401 0.8 41
  319.0607 2.6 135
  321.0277 0.5 26
  321.0761 18 941
  332.1503 0.9 47
  334.0453 5.7 298
  336.1145 0.4 20
  336.1307 0.5 26
  337.0789 2.1 109
  339.0866 4.9 256
  347.0519 1.1 57
  349.0709 3.2 167
  364.1074 0.6 31
  364.1241 0.6 31
  365.0758 0.9 47
  367.0786 2.6 135
  382.131 0.9 47
  392.0993 0.8 41
  410.1247 3.5 183
  410.1504 0.6 31
  428.129 5.2 271
//