ACCESSION: MSBNK-BAFG-CSL2311092415
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
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 NEGATIVE
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 5.586 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 459.1409
MS$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$SPLASH: splash10-0w99-0790000000-bbbf8389f2974376e579
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  79.0192 0.5 63
  84.0086 0.5 63
  87.0097 0.5 63
  92.0274 0.5 63
  95.0142 0.4 50
  96.9937 0.5 63
  97.0292 0.4 50
  108.0226 0.5 63
  111.0072 0.9 113
  124.0175 0.8 101
  124.9872 0.9 113
  125.0234 0.4 50
  126.0578 0.5 63
  134.0265 0.5 63
  135.0089 0.6 75
  135.045 6.5 821
  137.025 0.6 75
  138.0331 0.5 63
  139.0154 1.1 139
  144.0605 0.4 50
  145.0289 0.6 75
  149.0201 0.4 50
  150.0199 0.7 88
  151.0016 0.4 50
  151.0279 0.7 88
  154.0367 0.5 63
  157.0697 0.5 63
  158.0377 0.5 63
  159.0475 0.8 101
  161.0251 2.8 354
  162.0261 1.2 151
  163.0075 0.7 88
  163.0338 2.5 316
  164.0082 1.4 177
  164.0367 0.4 50
  171.044 0.9 113
  172.0523 3 379
  173.0268 0.8 101
  173.0595 5 632
  174.0321 1.7 214
  178.0135 0.7 88
  179.051 0.4 50
  181.0398 0.7 88
  183.0842 0.7 88
  185.0604 0.7 88
  187.0376 1.8 227
  188.0449 0.8 101
  189.0557 0.6 75
  191.0378 0.6 75
  193.0623 0.6 75
  195.0428 0.8 101
  196.0527 1.2 151
  197.0624 1.6 202
  199.0739 1.3 164
  200.0463 0.8 101
  201.0546 3 379
  203.0388 1.3 164
  203.0727 0.4 50
  209.0605 1.5 189
  210.0712 1 126
  211.0402 0.6 75
  211.0771 2.2 278
  213.0584 0.6 75
  215.0679 0.7 88
  221.0558 0.6 75
  222.0693 0.6 75
  223.0772 1 126
  224.0485 1.6 202
  225.0572 2 252
  225.0948 1.1 139
  227.0359 0.8 101
  227.0709 1.1 139
  233.0533 0.5 63
  235.0404 2 252
  235.0724 0.7 88
  237.0561 1.3 164
  237.0848 0.4 50
  238.0591 0.9 113
  239.071 2 252
  240.051 1.3 164
  243.0675 0.9 113
  245.0415 0.7 88
  248.0467 0.7 88
  249.0526 1.1 139
  251.0332 0.5 63
  251.0703 0.5 63
  252.0399 0.9 113
  252.08 0.6 75
  253.0505 7.9 999
  254.0579 1.1 139
  255.0638 1.3 164
  256.0364 1.1 139
  256.0481 0.6 75
  263.0668 0.7 88
  264.0743 0.6 75
  265.0559 0.8 101
  267.0657 2.6 328
  271.0606 1.5 189
  277.0501 0.8 101
  279.0616 0.8 101
  289.055 0.5 63
  289.0712 0.9 113
  290.0543 0.6 75
  291.0649 0.6 75
  292.0463 0.5 63
  317.053 0.4 50
  319.0623 0.4 50
  374.1275 0.7 88
//