ACCESSION: MSBNK-Washington_State_Univ-BML01776
RECORD_TITLE: N4-Anisoyl-2'-deoxycytidine; LC-ESI-QTOF; MS2; CE 40 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 0.797

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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 5.867
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 135
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1347
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-c7c4dbf9dfe5306d1c73
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  107.0482 164 90
  135.0438 1823 999
  135.078 59 32
  135.0946 30 16
  190.0148 25 14
//