ACCESSION: MSBNK-BAFG-CSL2311106693
RECORD_TITLE: Oxytetracycline; 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$NAME: Oxytetracycline
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₂₄N₂O₉
CH$EXACT_MASS: 460.1482
CH$SMILES: CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O
CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)
CH$LINK: CAS 79-57-2
CH$LINK: INCHIKEY OWFJMIVZYSDULZ-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 5.586 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 461.1555
MS$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$SPLASH: splash10-0udi-0195000000-7416e4430a4efc266d79
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  58.0707 0.6 16
  70.0673 0.4 10
  83.0154 0.8 21
  86.0623 1.6 43
  98.0601 7.9 214
  109.0281 0.4 10
  123.0076 0.6 16
  125.0216 0.5 13
  126.0545 2.4 65
  127.0545 1 27
  128.0693 0.7 19
  137.023 0.9 24
  139.0314 0.5 13
  145.0656 1.3 35
  151.002 0.4 10
  152.0689 1.1 29
  153.0176 0.9 24
  154.0499 7.9 214
  155.0501 1.1 29
  156.0642 0.4 10
  173.0592 1.3 35
  174.0676 1 27
  175.074 0.7 19
  178.9983 0.8 21
  180.0657 1.7 46
  184.0531 0.6 16
  185.0613 0.8 21
  187.0767 1.2 32
  195.0797 0.8 21
  196.0599 0.4 10
  197.0574 0.6 16
  198.076 2.1 57
  201.0548 36.8 999
  208.0616 3.5 95
  211.0757 3.2 86
  212.0509 1.2 32
  213.0557 8.3 225
  214.0591 0.4 10
  217.0117 0.4 10
  223.0754 1.4 38
  224.0441 0.5 13
  225.0549 0.5 13
  226.0713 2.8 76
  227.071 0.7 19
  229.0504 0.4 10
  235.0758 1.1 29
  237.055 0.5 13
  238.0621 0.4 10
  239.0341 1.2 32
  239.0704 6 162
  240.0419 1.5 40
  241.048 1.2 32
  242.0554 1.3 35
  247.0792 0.4 10
  249.0588 0.4 10
  251.0719 1.7 46
  252.0393 1.3 35
  253.0505 1.3 35
  253.0882 0.6 16
  254.0562 1.4 38
  255.0667 1.5 40
  257.0459 1.2 32
  257.0806 1.4 38
  258.0534 2.5 67
  259.0598 1 27
  261.0583 0.6 16
  263.0709 3.2 86
  265.0481 1.2 32
  265.0899 0.4 10
  266.0552 1 27
  267.0671 4.9 133
  268.0364 11.9 323
  269.08 1.5 40
  270.0511 1.5 40
  273.0752 2.9 78
  277.0479 0.6 16
  278.0636 0.5 13
  279.0662 7.6 206
  281.0446 0.7 19
  281.0807 0.7 19
  283.0607 34.7 941
  285.0759 3.7 100
  289.0505 1.2 32
  291.0657 3.3 89
  292.0466 0.5 13
  293.0454 0.7 19
  293.0753 0.6 16
  294.0542 1.3 35
  295.0624 1.6 43
  297.0771 1.2 32
  297.1025 2.4 65
  307.0606 5.9 160
  309.0411 0.6 16
  309.0773 1.1 29
  312.1258 2.6 70
  317.0433 1.9 51
  319.0633 1.9 51
  320.0259 0.9 24
  321.0415 0.5 13
  322.0468 5.2 141
  323.0607 0.7 19
  334.1069 0.6 16
  335.0543 6.2 168
  337.0726 14.1 382
  350.0083 0.6 16
  350.0432 27.8 754
  353.064 1.2 32
  362.104 0.8 21
  363.0534 3.3 89
  365.0671 17.8 483
  376.0824 1.3 35
  380.1152 1 27
  381.0585 3 81
  390.0974 0.6 16
  393.0825 0.4 10
  408.1083 1.6 43
  426.1187 4.2 114
//