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MassBank Record: MSBNK-Washington_State_Univ-BML01787

N4-Anisoyl-2'-deoxycytidine; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Washington_State_Univ-BML01787
RECORD_TITLE: N4-Anisoyl-2'-deoxycytidine; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.794

CH$NAME: N4-Anisoyl-2'-deoxycytidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H19N3O6
CH$EXACT_MASS: 361.127385
CH$SMILES: COC1=CC=C(C=C1)C(=O)NC2=NC(=O)N(C=C2)C3C[C@H]([C@@H](O3)CO)O
CH$IUPAC: InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24)/t12-,13+,15?/m1/s1
CH$LINK: CAS 48212-99-3
CH$LINK: CHEMSPIDER 2301334
CH$LINK: PUBCHEM CID:3037652
CH$LINK: INCHIKEY ZASFNFUJGOZQBW-NEJHNUGDSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.844
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 360
MS$FOCUSED_ION: PRECURSOR_M/Z 360.1201
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03xr-0009000000-080b7cc4a7aacda1c863
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  151.0435 23 2
  160.2494 20 2
  172.4715 29 2
  183.0834 28 2
  208.2285 27 2
  227.0792 200 17
  244.0741 370 32
  244.0977 26 2
  251.1173 23 2
  271.551 21 2
  317.1135 6141 525
  317.1659 76 6
  317.2019 127 11
  317.2327 33 3
  317.2774 91 8
  317.3295 35 3
  317.3683 26 2
  317.4257 61 5
  317.4622 26 2
  317.4896 38 3
  317.5603 31 3
  317.6001 56 5
  317.6763 37 3
  317.7047 30 3
  317.7735 20 2
  317.8075 27 2
  317.8521 23 2
  317.8698 23 2
  317.905 26 2
  317.9637 43 4
  318.027 24 2
  318.1334 49 4
  318.7595 35 3
  319.237 33 3
  360.1186 11692 999
//

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