ACCESSION: MSBNK-Eawag-EQ310502
RECORD_TITLE: Tenofovir; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3105

CH$NAME: Tenofovir
CH$NAME: [(1R)-2-adenin-9-yl-1-methyl-ethoxy]methylphosphonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₄N₅O₄P
CH$EXACT_MASS: 287.07834
CH$SMILES: O=P(O)(O)CO[C@H](C)Cn1c2ncnc(c2nc1)N
CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1
CH$LINK: CAS 147127-20-6
CH$LINK: PUBCHEM CID:464205
CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N
CH$LINK: CHEMSPIDER 408154
CH$LINK: COMPTOX DTXSID9040132

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 35000
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$FOCUSED_ION: BASE_PEAK 157.0352
MS$FOCUSED_ION: PRECURSOR_M/Z 288.0856
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 1.9.6

PK$SPLASH: splash10-000i-0190000000-405fbe60309faffed10c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.19
  112.9998 CH6O4P+ 1 112.9998 -0.28
  135.0536 C5H5N5+ 1 135.0539 -2.27
  136.0618 C5H6N5+ 1 136.0618 -0.01
  153.0311 C4H10O4P+ 1 153.0311 -0.01
  159.0663 C8H7N4+ 2 159.0665 -1.34
  176.0931 C8H10N5+ 1 176.0931 -0.07
  194.1035 C8H12N5O+ 1 194.1036 -0.81
  206.1037 C9H12N5O+ 1 206.1036 0.16
  240.0644 C8H11N5O2P+ 1 240.0645 -0.24
  252.0648 C9H11N5O2P+ 1 252.0645 1.12
  270.0751 C9H13N5O3P+ 1 270.0751 0.03
  288.0855 C9H15N5O4P+ 1 288.0856 -0.48
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0491 327461.1 3
  112.9998 514354.6 5
  135.0536 141015.1 1
  136.0618 3465719.3 38
  153.0311 424924.3 4
  159.0663 356092.7 3
  176.0931 12323310.4 135
  194.1035 258122.5 2
  206.1037 4182266.4 46
  240.0644 1043155.2 11
  252.0648 211816.4 2
  270.0751 10645117.8 117
  288.0855 90788407.6 999
//