ACCESSION: MSBNK-Eawag-EQ310503
RECORD_TITLE: Tenofovir; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-004r-0950000000-d7cec4ba580879c76061
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 0.49
  64.9787 H2O2P+ 1 64.9787 -0.19
  71.0491 C4H7O+ 1 71.0491 -0.86
  82.9892 H4O3P+ 1 82.9893 -0.21
  105.01 C3H6O2P+ 1 105.01 -0.02
  112.9998 CH6O4P+ 1 112.9998 -0.37
  119.035 C5H3N4+ 2 119.0352 -2.12
  132.0556 C7H6N3+ 2 132.0556 -0.41
  134.0713 C7H8N3+ 2 134.0713 0.57
  135.0536 C5H5N5+ 2 135.0539 -2.79
  136.0618 C5H6N5+ 1 136.0618 0.14
  137.0457 C5H5N4O+ 2 137.0458 -0.49
  148.0618 C6H6N5+ 1 148.0618 0.06
  149.0823 C7H9N4+ 2 149.0822 0.79
  152.0818 C7H10N3O+ 2 152.0818 -0.45
  153.0311 C4H10O4P+ 1 153.0311 -0.27
  159.0665 C8H7N4+ 2 159.0665 -0.02
  167.0928 C7H11N4O+ 2 167.0927 0.43
  176.0931 C8H10N5+ 1 176.0931 -0.07
  177.077 C8H9N4O+ 2 177.0771 -0.61
  190.1084 C9H12N5+ 1 190.1087 -1.69
  192.0883 C8H10N5O+ 1 192.088 1.42
  194.1037 C8H12N5O+ 1 194.1036 0.22
  206.1037 C9H12N5O+ 1 206.1036 0.16
  212.0334 C6H7N5O2P+ 1 212.0332 0.95
  222.0981 C9H12N5O2+ 1 222.0986 -1.94
  230.0433 C6H9N5O3P+ 1 230.0438 -2.01
  240.0644 C8H11N5O2P+ 1 240.0645 -0.41
  252.0645 C9H11N5O2P+ 1 252.0645 -0.03
  270.075 C9H13N5O3P+ 1 270.0751 -0.16
  288.0855 C9H15N5O4P+ 1 288.0856 -0.37
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  59.0492 1972848.4 45
  64.9787 665012.2 15
  71.0491 134396.5 3
  82.9892 176841.1 4
  105.01 73199.9 1
  112.9998 2663007 61
  119.035 82035.2 1
  132.0556 158679.3 3
  134.0713 164508.7 3
  135.0536 184386.7 4
  136.0618 11641004.3 268
  137.0457 78269.7 1
  148.0618 717446.5 16
  149.0823 402314.4 9
  152.0818 171662.4 3
  153.0311 1018009.8 23
  159.0665 4396890.6 101
  167.0928 43674.9 1
  176.0931 43356873.4 999
  177.077 1351298.1 31
  190.1084 88853 2
  192.0883 129625.3 2
  194.1037 490684.1 11
  206.1037 10933770.1 251
  212.0334 123241.3 2
  222.0981 78000.7 1
  230.0433 90660.6 2
  240.0644 4904929.1 113
  252.0645 976210.1 22
  270.075 9209104.5 212
  288.0855 13929597.2 320
//