ACCESSION: MSBNK-BAFG-CSL2311092330
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0007-0091000000-00c1549c5f1b739caaac
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  145.0297 1 98
  173.0288 1.2 118
  207.0479 1.2 118
  208.0564 1.1 108
  209.0636 1 98
  219.0469 2.3 227
  220.0562 1 98
  221.0639 1.2 118
  232.0523 1.3 128
  233.0624 0.9 89
  235.0414 1.8 178
  237.0561 2.1 207
  239.0352 0.5 49
  247.0402 3 296
  248.0462 4.8 474
  249.0557 1.2 118
  251.0402 1.5 148
  252.0405 0.8 79
  260.0472 0.5 49
  261.0574 1 98
  263.0336 2.1 207
  264.0453 2.6 257
  265.051 3.7 365
  266.0515 0.6 59
  266.0645 0.6 59
  275.0408 1.2 118
  276.0448 3.3 326
  277.0509 2.2 217
  279.0304 1.7 168
  288.0401 0.5 49
  289.0467 0.6 59
  289.0576 0.7 69
  291.0336 1.3 128
  292.0378 5.5 544
  293.0471 10.1 999
  304.0405 1.8 178
  305.0461 2 197
  308.039 0.8 79
  317.0483 0.6 59
  320.0354 1.7 168
  321.0454 1.7 168
  321.0622 0.6 59
//