ACCESSION: MSBNK-Washington_State_Univ-BML01793
RECORD_TITLE: N4-Anisoyl-2'-deoxycytidine; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 317
MS$FOCUSED_ION: PRECURSOR_M/Z 360.1201
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0029000000-02cb2282b21dc8c3e1f0
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  107.0488 22 4
  135.0591 21 3
  142.2275 36 6
  150.0545 77 13
  151.0361 24 4
  151.0425 30 5
  177.0863 31 5
  191.2445 24 4
  199.0494 34 6
  201.0672 79 13
  203.074 28 5
  211.0511 66 11
  212.055 61 10
  227.082 1788 296
  227.1077 20 3
  227.1282 60 10
  227.2246 28 5
  244.0718 128 21
  257.0909 28 5
  269.0911 47 8
  269.6387 23 4
  270.0901 25 4
  299.1036 35 6
  317.1141 6039 999
  317.1691 327 54
  317.2047 93 15
  317.2407 43 7
  317.2762 78 13
  317.3394 34 6
  317.3888 29 5
  317.4294 22 4
  317.5027 38 6
  317.5304 21 3
  317.6132 28 5
  317.6881 26 4
  317.8221 36 6
  317.8492 20 3
  317.9179 24 4
  317.9914 26 4
  318.0218 23 4
  318.0571 26 4
  360.1217 369 61
//