ACCESSION: MSBNK-BAFG-CSL2311092327
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-052k-0009000000-4e7793a71c9e31fabb45
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  283.0626 1.4 100
  291.0676 1.3 93
  292.0374 1.3 93
  293.0495 2.1 150
  294.0553 2.8 201
  295.0669 0.8 57
  303.0652 0.7 50
  304.0417 1.7 122
  305.0485 1.9 136
  306.0568 4.8 344
  307.0663 2.6 186
  308.0366 0.8 57
  309.0791 8.6 618
  318.0544 1.3 93
  319.0672 3.3 237
  320.0312 1.6 114
  321.0473 5.8 416
  321.0808 4 287
  322.0508 2.5 179
  323.0614 1.7 122
  333.0412 1.4 100
  333.0852 1.5 107
  334.0557 3.3 237
  335.0587 7.3 524
  336.0669 4 287
  337.0765 5.9 424
  344.0313 0.7 50
  347.0596 1.9 136
  349.0747 9 646
  350.0476 2.3 165
  351.0524 2.6 186
  352.0679 0.9 64
  359.0583 1.7 122
  362.0564 2.4 172
  363.0549 1.1 79
  365.0696 9.6 689
  366.0789 2.5 179
  377.0721 8.8 632
  395.0802 13.9 999
  412.0828 1.5 107
  542.1686 2.9 208
//