ACCESSION: MSBNK-Eawag-EQ310505
RECORD_TITLE: Tenofovir; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-056r-1900000000-c48435c099065334ef3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.24
  58.0653 C3H8N+ 1 58.0651 3.17
  59.0492 C3H7O+ 1 59.0491 0.66
  64.9787 H2O2P+ 1 64.9787 0.12
  67.0291 C3H3N2+ 1 67.0291 0.38
  68.0494 C4H6N+ 2 68.0495 -0.38
  71.0491 C4H7O+ 1 71.0491 -0.44
  78.0338 C5H4N+ 2 78.0338 -0.2
  80.0495 C5H6N+ 2 80.0495 0.05
  82.04 C3H4N3+ 1 82.04 -0.29
  82.9892 H4O3P+ 1 82.9893 -0.21
  92.0242 C4H2N3+ 2 92.0243 -1.56
  94.0399 C4H4N3+ 2 94.04 -0.36
  94.9892 CH4O3P+ 1 94.9893 -0.18
  95.0603 C5H7N2+ 2 95.0604 -0.68
  95.9971 CH5O3P+ 1 95.9971 -0.33
  97.0049 CH6O3P+ 1 97.0049 0.44
  104.0244 C5H2N3+ 2 104.0243 0.64
  105.0101 C3H6O2P+ 1 105.01 0.55
  105.0447 C6H5N2+ 2 105.0447 0.15
  106.04 C5H4N3+ 2 106.04 0.06
  107.0604 C6H7N2+ 2 107.0604 0.42
  108.043 C4H4N4+ 2 108.043 -0.63
  108.0557 C5H6N3+ 2 108.0556 0.43
  109.0509 C4H5N4+ 2 109.0509 0.16
  112.0506 C4H6N3O+ 2 112.0505 0.11
  112.9998 CH6O4P+ 1 112.9998 -0.1
  119.0352 C5H3N4+ 2 119.0352 -0.19
  121.0508 C5H5N4+ 2 121.0509 -0.27
  122.0712 C6H8N3+ 2 122.0713 -0.6
  125.0709 C6H9N2O+ 2 125.0709 -0.23
  131.0103 H2N7P+ 2 131.0104 -0.7
  131.0352 C6H3N4+ 2 131.0352 0.06
  132.0556 C7H6N3+ 2 132.0556 0.12
  133.0508 C6H5N4+ 2 133.0509 -0.17
  134.0588 C6H6N4+ 2 134.0587 1.06
  134.0713 C7H8N3+ 2 134.0713 0.2
  135.0539 C5H5N5+ 1 135.0539 -0.27
  136.0618 C5H6N5+ 1 136.0618 0.21
  137.0458 C5H5N4O+ 2 137.0458 0.02
  148.0618 C6H6N5+ 1 148.0618 0.19
  149.0458 C6H5N4O+ 2 149.0458 -0.05
  149.0696 C6H7N5+ 1 149.0696 0.36
  149.0822 C7H9N4+ 2 149.0822 0.12
  150.0661 C7H8N3O+ 2 150.0662 -0.85
  152.0819 C7H10N3O+ 2 152.0818 0.27
  159.0665 C8H7N4+ 2 159.0665 0.05
  161.0695 C7H7N5+ 1 161.0696 -0.54
  162.0773 C7H8N5+ 1 162.0774 -0.44
  166.0723 C6H8N5O+ 1 166.0723 0.02
  174.0779 C8H8N5+ 1 174.0774 2.63
  176.0931 C8H10N5+ 1 176.0931 0.1
  177.077 C8H9N4O+ 2 177.0771 -0.44
  182.0228 C5H5N5OP+ 2 182.0226 0.86
  192.0879 C8H10N5O+ 1 192.088 -0.29
  194.1036 C8H12N5O+ 1 194.1036 -0.08
  206.1036 C9H12N5O+ 1 206.1036 0.02
  212.0335 C6H7N5O2P+ 1 212.0332 1.29
  222.0981 C9H12N5O2+ 1 222.0986 -1.9
  240.0644 C8H11N5O2P+ 1 240.0645 -0.2
  252.0646 C9H11N5O2P+ 1 252.0645 0.56
  270.0749 C9H13N5O3P+ 1 270.0751 -0.68
  288.086 C9H15N5O4P+ 1 288.0856 1.47
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  53.0023 79377 3
  58.0653 73352.6 2
  59.0492 3067525.7 123
  64.9787 2891004.7 116
  67.0291 78972.8 3
  68.0494 225709.8 9
  71.0491 237568.7 9
  78.0338 32879.9 1
  80.0495 79933.5 3
  82.04 520017.8 21
  82.9892 500290.4 20
  92.0242 32180.7 1
  94.0399 275862.2 11
  94.9892 70223.4 2
  95.0603 102729.6 4
  95.9971 68062.2 2
  97.0049 67941.3 2
  104.0244 28169.6 1
  105.0101 273737.7 11
  105.0447 557027.1 22
  106.04 27498.1 1
  107.0604 180386.5 7
  108.043 212534.4 8
  108.0557 27919.3 1
  109.0509 323653.9 13
  112.0506 48029.5 1
  112.9998 2298810.2 92
  119.0352 1085139.9 43
  121.0508 285885.3 11
  122.0712 542232.4 21
  125.0709 63987.3 2
  131.0103 36223.8 1
  131.0352 309043.4 12
  132.0556 1789978.4 72
  133.0508 110131.5 4
  134.0588 156365.5 6
  134.0713 496496.6 20
  135.0539 1269163.7 51
  136.0618 11080198.8 447
  137.0458 830811.8 33
  148.0618 2080163.1 84
  149.0458 1482111 59
  149.0696 117467.8 4
  149.0822 1960409.5 79
  150.0661 225116.3 9
  152.0819 526225.8 21
  159.0665 12162230.6 491
  161.0695 380101.8 15
  162.0773 213213.6 8
  166.0723 107454.1 4
  174.0779 27373.9 1
  176.0931 24732911.3 999
  177.077 5389892.5 217
  182.0228 71247.8 2
  192.0879 307877 12
  194.1036 81436.3 3
  206.1036 856555.5 34
  212.0335 151645.8 6
  222.0981 119927.5 4
  240.0644 1212308.8 48
  252.0646 176863.4 7
  270.0749 142984.9 5
  288.086 74847.4 3
//