ACCESSION: MSBNK-Eawag-EA260307
RECORD_TITLE: Gemcitabine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-03di-5900000000-7cec5b636c875dcbfced
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0291 C3H4F+ 1 59.0292 -0.42
  67.0289 C3H3N2+ 1 67.0291 -2.31
  68.0131 C3H2NO+ 1 68.0131 -0.59
  69.0447 C3H5N2+ 1 69.0447 -0.07
  73.0281 C3H5O2+ 1 73.0284 -4.19
  79.0354 C3H5F2+ 1 79.0354 0.34
  87.0241 C4H4FO+ 1 87.0241 0.81
  89.0195 C4H3F2+ 1 89.0197 -2.06
  94.04 C4H4N3+ 1 94.04 0.17
  95.024 C4H3N2O+ 1 95.024 -0.1
  112.0506 C4H6N3O+ 1 112.0505 0.11
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0291 36070.3 62
  67.0289 7724.9 13
  68.0131 6245.1 10
  69.0447 57081.3 98
  73.0281 3824 6
  79.0354 8743.3 15
  87.0241 18440.8 31
  89.0195 3373.9 5
  94.04 37380.4 64
  95.024 180415.4 310
  112.0506 580030.8 999
//