ACCESSION: MSBNK-BAFG-CSL2311092332
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-029e-0290000000-8a964b589cfc6daddd9d
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  89.0411 0.2 52
  91.0182 0.3 78
  93.0355 0.3 78
  116.0265 0.3 78
  117.0365 0.8 210
  145.0297 0.8 210
  151.0537 0.3 78
  157.0272 0.2 52
  172.0171 0.2 52
  173.0223 1.1 289
  175.0572 0.2 52
  180.0609 0.5 131
  182.0415 0.2 52
  191.0501 1.6 420
  193.0714 0.5 131
  194.0359 0.2 52
  195.0453 0.9 236
  203.0514 0.3 78
  204.0614 0.5 131
  205.0634 0.4 105
  207.0463 1.1 289
  208.0522 0.9 236
  209.0623 0.9 236
  219.0467 3.8 999
  220.0491 0.3 78
  220.062 0.2 52
  221.0632 0.7 184
  223.0408 0.3 78
  232.0524 0.4 105
  232.0602 0.3 78
  233.0643 0.2 52
  234.0336 0.3 78
  235.0404 2.3 604
  236.048 0.5 131
  237.0589 1 262
  239.0352 0.5 131
  247.0406 1.4 368
  248.0481 2.8 736
  249.0606 0.3 78
  250.0311 0.2 52
  251.0428 0.7 184
  260.0541 0.2 52
  261.0644 0.5 131
  263.0364 2.1 552
  264.0444 2 525
  265.0553 0.5 131
  275.0412 0.3 78
  276.0518 0.9 236
  277.0577 0.2 52
  291.0359 0.9 236
  292.0403 1.1 289
  293.0511 0.9 236
  304.0443 0.2 52
  321.0392 0.2 52
//