ACCESSION: MSBNK-BAFG-CSL23111010006
RECORD_TITLE: Doxycycline; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0uxr-0391000000-2ab7c136cdced85ef5bb
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  58.074 1 83
  69.0052 0.5 41
  70.0718 0.5 41
  72.0528 0.4 33
  84.0479 0.5 41
  98.064 6.8 566
  100.0804 0.7 58
  117.0743 0.8 66
  121.0288 0.5 41
  126.0558 1.2 99
  127.0553 1.4 116
  131.0519 0.5 41
  137.0235 0.7 58
  145.0654 2.2 183
  147.0836 1.2 99
  152.069 0.8 66
  154.049 1.9 158
  155.0489 0.5 41
  157.065 0.7 58
  159.0764 0.9 74
  163.0367 0.5 41
  165.071 1 83
  167.0881 0.9 74
  168.0558 0.7 58
  169.0666 0.4 33
  171.0792 0.6 49
  173.0614 2 166
  174.0716 1 83
  175.0767 2.5 208
  178.0756 0.4 33
  179.0865 0.6 49
  180.0669 0.5 41
  181.0633 0.5 41
  183.0757 0.8 66
  185.0595 0.6 49
  185.0947 0.9 74
  187.0756 2.8 233
  193.0642 0.5 41
  194.0749 0.4 33
  195.0796 3.3 274
  196.0482 1 83
  197.0585 0.6 49
  197.0987 0.9 74
  198.0697 0.8 66
  199.0774 1.2 99
  201.0559 10.6 882
  205.0629 0.8 66
  207.0812 0.8 66
  210.0687 0.9 74
  211.0741 3.8 316
  213.0502 0.5 41
  213.0913 2.7 224
  219.0265 0.5 41
  219.0767 1 83
  221.0605 1 83
  222.0669 0.6 49
  223.0749 2.5 208
  224.0468 2.1 174
  224.083 0.5 41
  225.0908 2.7 224
  226.0618 3.1 258
  227.0678 2 166
  229.0476 0.6 49
  235.0749 1.6 133
  237.0562 0.7 58
  237.0747 0.4 33
  237.0933 1.1 91
  238.0643 1.6 133
  239.0721 4.4 366
  240.0817 0.6 49
  241.0844 4.6 382
  242.0593 1.1 91
  247.0749 1.7 141
  249.0519 0.6 49
  250.0593 2.1 174
  251.0661 2 166
  252.041 11.6 965
  253.0503 0.8 66
  253.0824 2.5 208
  254.0479 0.4 33
  255.0646 0.4 33
  257.0802 0.5 41
  259.0787 0.7 58
  262.06 0.9 74
  263.0726 1.4 116
  265.0837 1.8 149
  266.0621 0.7 58
  267.0642 12 999
  269.0776 2.3 191
  275.0774 1.1 91
  277.0844 0.7 58
  278.0549 3 249
  279.0679 1.2 99
  281.095 0.7 58
  283.0468 0.4 33
  285.0739 1.7 141
  291.057 0.7 58
  291.0733 0.7 58
  293.0811 3.9 324
  296.1335 0.5 41
  303.0703 1.3 108
  306.0536 3.2 266
  319.059 0.8 66
  321.0756 3.2 266
  334.039 1.5 124
  334.0564 1.3 108
  339.0837 0.7 58
  349.0712 0.5 41
  367.0826 0.8 66
//