ACCESSION: MSBNK-Eawag-EA260309
RECORD_TITLE: Gemcitabine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2603

CH$NAME: Gemcitabine
CH$NAME: 2'-deoxy-2',2'-difluorocytidine
CH$NAME: 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-pyrimidinone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁F₂N₃O₄
CH$EXACT_MASS: 263.0718
CH$SMILES: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
CH$IUPAC: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
CH$LINK: CAS 95058-81-4
CH$LINK: CHEBI 175901
CH$LINK: KEGG C07650
CH$LINK: PUBCHEM CID:60750
CH$LINK: INCHIKEY SDUQYLNIPVEERB-QPPQHZFASA-N
CH$LINK: CHEMSPIDER 54753
CH$LINK: COMPTOX DTXSID3040487

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 264.0797
MS$FOCUSED_ION: PRECURSOR_M/Z 264.079
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-03di-0930000000-4739133fc80b45fc52ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0292 C3H4F+ 1 59.0292 1.11
  79.0353 C3H5F2+ 1 79.0354 -0.54
  87.024 C4H4FO+ 1 87.0241 -0.45
  107.0303 C4H5F2O+ 1 107.0303 -0.16
  112.0505 C4H6N3O+ 1 112.0505 -0.16
  135.0252 C5H5F2O2+ 1 135.0252 -0.16
  264.0788 C9H12F2N3O4+ 1 264.079 -0.83
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.0292 2964.7 3
  79.0353 5169.7 5
  87.024 14246.2 16
  107.0303 6669.1 7
  112.0505 883255.3 999
  135.0252 4614.7 5
  264.0788 326577.7 369
//