ACCESSION: MSBNK-BAFG-CSL2311092320
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0295-0290000000-04000552c028313935c6
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  91.0194 0.2 55
  93.033 0.4 111
  116.0273 0.2 55
  117.0352 0.7 194
  129.0313 0.3 83
  145.0304 1.3 360
  151.0611 0.3 83
  157.0292 0.2 55
  163.0592 0.3 83
  164.062 0.4 111
  165.0758 0.3 83
  167.0483 0.4 111
  169.0347 0.2 55
  173.0256 0.7 194
  179.055 0.7 194
  180.0579 0.2 55
  180.0707 0.4 111
  181.0704 0.4 111
  182.0418 0.4 111
  191.0515 1.5 416
  192.0577 0.4 111
  193.0655 1.1 305
  194.0376 0.2 55
  195.0457 0.7 194
  204.0592 1.2 333
  207.0433 1.1 305
  208.0516 1.1 305
  209.0241 0.3 83
  209.0644 0.7 194
  211.0395 0.8 222
  219.0457 3.4 943
  220.0536 0.7 194
  221.0626 0.9 249
  223.0423 0.6 166
  231.047 0.3 83
  232.0528 1 277
  233.0588 0.4 111
  235.0406 2.1 582
  236.0478 0.7 194
  237.0579 1.2 333
  239.0347 0.3 83
  247.0426 2.9 804
  248.0486 3.6 999
  249.0535 0.5 138
  249.0703 0.3 83
  251.0384 1.1 305
  252.0464 0.3 83
  253.0527 0.2 55
  259.0453 0.4 111
  260.0512 0.6 166
  261.0507 0.3 83
  263.036 2.1 582
  264.0444 2.1 582
  265.0512 1.3 360
  275.0348 0.6 166
  276.0426 1.8 499
  277.0463 0.6 166
  279.0346 0.7 194
  291.0338 2.3 638
  292.0418 1.7 471
  293.0427 1.9 527
  304.0363 1.1 305
  305.0318 0.3 83
  305.0556 0.4 111
  320.0267 0.5 138
  321.037 0.7 194
//