ACCESSION: MSBNK-BAFG-CSL2311092322
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 50 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$NAME: Epirubicin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₇H₂₉NO₁₁
CH$EXACT_MASS: 543.1741
CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O
CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3
CH$LINK: CAS 56420-45-2
CH$LINK: INCHIKEY AOJJSUZBOXZQNB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 7.492 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 542.1668
MS$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$SPLASH: splash10-0abi-0019000000-51de87d6ea04db10b2fa
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  266.0572 1.2 83
  276.0392 1.2 83
  277.0532 1.2 83
  278.0601 1 69
  283.0594 1 69
  289.0518 1 69
  290.0588 0.9 62
  291.0686 1.7 117
  292.0373 1.9 131
  293.0459 3.6 249
  293.085 0.7 48
  294.0551 8.1 561
  295.0622 1.1 76
  304.0405 3.2 222
  305.0481 4.8 333
  306.0554 9.8 679
  307.0308 0.8 55
  307.0643 3.7 256
  308.0332 1.8 124
  308.0697 0.8 55
  309.0445 1.2 83
  309.0775 13.3 922
  318.06 1.9 131
  319.0622 4.9 339
  320.0374 4 277
  321.0416 14.4 999
  321.0771 3.1 215
  322.0484 8.4 582
  322.0892 0.8 55
  323.0554 2.3 159
  333.0445 3.4 235
  333.0829 0.8 55
  334.0489 6.8 471
  335.0575 12.7 881
  336.0663 4 277
  337.0363 0.8 55
  337.0726 6 416
  347.0582 2.8 194
  348.0718 0.9 62
  349.0399 1.8 124
  349.0739 6.6 457
  350.0436 3.9 270
  351.0544 6 416
  352.0639 1.8 124
  359.0563 1.1 76
  362.0423 2.2 152
  363.0514 2.1 145
  365.0712 2.2 152
  366.0712 1 69
  377.0698 5.6 388
  379.051 1.5 104
  380.0568 1.1 76
//