ACCESSION: MSBNK-BAFG-CSL2311092333
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0295-0190000000-6b7535282adae879f2c3
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  93.0374 0.5 101
  116.0295 0.3 61
  117.0344 0.6 122
  129.0368 0.4 81
  145.0297 1 203
  157.0324 0.5 101
  165.0717 0.3 61
  167.0494 0.4 81
  172.0213 0.5 101
  173.0274 1.3 265
  176.0659 0.3 61
  179.0514 0.3 61
  180.0631 0.3 61
  182.0445 0.3 61
  191.0491 1.3 265
  192.0587 0.2 40
  193.0708 1 203
  195.0487 1.1 224
  204.0624 0.4 81
  205.0734 0.3 61
  206.0409 0.4 81
  207.0484 1 203
  208.0546 1.3 265
  209.0676 0.5 101
  210.0325 0.4 81
  211.0413 0.4 81
  219.0474 2.8 570
  220.052 1.3 265
  221.0627 1.1 224
  223.0438 0.7 142
  232.054 1.1 224
  233.0625 0.6 122
  235.0477 1.3 265
  236.0491 0.8 163
  237.0589 2.2 448
  239.0361 0.5 101
  247.0436 3.7 754
  248.0511 4.9 999
  249.0588 2 407
  250.0292 0.4 81
  251.0339 1.2 244
  252.0504 0.5 101
  253.0545 0.4 81
  259.0412 0.4 81
  260.0492 0.7 142
  261.0632 0.7 142
  263.0394 2.9 591
  264.047 3.2 652
  265.0532 2.9 591
  266.0618 0.5 101
  275.0387 0.8 163
  275.0637 0.2 40
  276.0478 2.1 428
  277.0499 1.6 326
  279.0295 1 203
  289.0635 0.4 81
  291.0353 1.4 285
  292.0404 2.9 591
  293.051 4.4 897
  303.0473 0.3 61
  304.0386 0.7 142
  305.0547 0.6 122
  307.0312 0.4 81
  317.0511 0.5 101
  320.0358 1.1 224
  321.0319 0.7 142
  321.0457 0.8 163
  349.0391 0.7 142
//