ACCESSION: MSBNK-Eawag-EQ310506
RECORD_TITLE: Tenofovir; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0570-1900000000-7b90db7cba32420df6d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.62
  55.0291 C2H3N2+ 1 55.0291 0.83
  58.0652 C3H8N+ 1 58.0651 1.8
  59.0492 C3H7O+ 1 59.0491 0.99
  64.9787 H2O2P+ 1 64.9787 0.43
  67.0291 C3H3N2+ 1 67.0291 -0.07
  68.0495 C4H6N+ 2 68.0495 -0.08
  71.0491 C4H7O+ 1 71.0491 -0.58
  78.0338 C5H4N+ 2 78.0338 0.19
  80.0495 C5H6N+ 2 80.0495 0.93
  82.04 C3H4N3+ 1 82.04 0.08
  82.9892 H4O3P+ 1 82.9893 -0.33
  87.044 C4H7O2+ 1 87.0441 -0.18
  92.0242 C4H2N3+ 2 92.0243 -0.91
  94.04 C4H4N3+ 2 94.04 -0.14
  94.9891 CH4O3P+ 1 94.9893 -1.13
  95.0604 C5H7N2+ 2 95.0604 0.06
  95.9972 CH5O3P+ 1 95.9971 0.81
  97.0049 CH6O3P+ 1 97.0049 -0.18
  104.0244 C5H2N3+ 2 104.0243 0.45
  105.01 C3H6O2P+ 1 105.01 0.45
  105.0448 C6H5N2+ 2 105.0447 0.43
  106.04 C5H4N3+ 2 106.04 0.34
  107.0603 C6H7N2+ 2 107.0604 -0.23
  108.0431 C4H4N4+ 2 108.043 0.39
  108.0556 C5H6N3+ 2 108.0556 -0.5
  109.0509 C4H5N4+ 2 109.0509 0.16
  112.0505 C4H6N3O+ 2 112.0505 0.02
  112.9998 CH6O4P+ 1 112.9998 0.07
  119.0353 C5H3N4+ 2 119.0352 0.23
  121.0509 C5H5N4+ 2 121.0509 -0.02
  122.0712 C6H8N3+ 2 122.0713 -0.52
  125.0708 C6H9N2O+ 2 125.0709 -1.11
  131.0353 C6H3N4+ 2 131.0352 0.52
  132.0557 C7H6N3+ 2 132.0556 0.43
  133.0508 C6H5N4+ 2 133.0509 -0.32
  134.0587 C6H6N4+ 2 134.0587 -0.13
  134.0713 C7H8N3+ 2 134.0713 0.27
  135.054 C5H5N5+ 1 135.0539 0.1
  136.0618 C5H6N5+ 1 136.0618 0.36
  137.0458 C5H5N4O+ 2 137.0458 0.02
  148.0618 C6H6N5+ 1 148.0618 0.33
  149.0459 C6H5N4O+ 2 149.0458 0.62
  149.0695 C6H7N5+ 1 149.0696 -0.51
  149.0822 C7H9N4+ 2 149.0822 0.32
  150.0663 C7H8N3O+ 2 150.0662 0.68
  152.0818 C7H10N3O+ 2 152.0818 -0.45
  158.0585 C8H6N4+ 2 158.0587 -1.19
  159.0666 C8H7N4+ 2 159.0665 0.3
  161.0696 C7H7N5+ 1 161.0696 0.15
  162.0774 C7H8N5+ 1 162.0774 -0.13
  166.0726 C6H8N5O+ 1 166.0723 1.59
  174.0776 C8H8N5+ 1 174.0774 1.25
  176.0931 C8H10N5+ 1 176.0931 0.22
  177.0771 C8H9N4O+ 2 177.0771 -0.1
  182.0227 C5H5N5OP+ 2 182.0226 0.2
  188.0927 C9H10N5+ 1 188.0931 -1.71
  192.0879 C8H10N5O+ 1 192.088 -0.61
  206.1036 C9H12N5O+ 1 206.1036 -0.08
  212.0336 C6H7N5O2P+ 2 212.0332 1.8
  240.0644 C8H11N5O2P+ 1 240.0645 -0.28
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  53.0023 133156.3 14
  55.0291 124525.8 13
  58.0652 93973.9 10
  59.0492 2809480.5 301
  64.9787 4154511.8 445
  67.0291 204002.7 21
  68.0495 558852.7 59
  71.0491 151834.2 16
  78.0338 194339.8 20
  80.0495 222685.6 23
  82.04 901360.3 96
  82.9892 520332.8 55
  87.044 34892.1 3
  92.0242 300253.6 32
  94.04 564816.5 60
  94.9891 36940.1 3
  95.0604 297880.5 31
  95.9972 116549.9 12
  96.0444 133597.06 14
  97.0049 76343.3 8
  104.0244 184677.8 19
  105.01 178346 19
  105.0448 1476709.3 158
  106.04 93758.8 10
  107.0603 253142.7 27
  108.0431 826156.3 88
  108.0556 115687.2 12
  109.0509 765432.8 82
  112.0505 99293.8 10
  112.9998 1265160.4 135
  119.0353 2221721.3 238
  121.0509 698022.6 74
  122.0712 558451.3 59
  125.0708 130143.3 13
  131.0353 693684.4 74
  132.0557 2917670.2 313
  133.0508 254674.7 27
  134.0587 356000.2 38
  134.0713 466763.2 50
  135.054 2375066.9 254
  136.0618 8696770.3 933
  137.0458 1850438.7 198
  148.0618 1750245.1 187
  149.0459 2912897.5 312
  149.0695 160974.5 17
  149.0822 1546809 166
  150.0663 325480.5 34
  152.0818 375931.6 40
  158.0585 22856 2
  159.0666 9308278.3 999
  161.0696 451223.7 48
  162.0774 296620.2 31
  166.0726 35497 3
  174.0776 109710.8 11
  176.0931 8585357.2 921
  177.0771 3724728 399
  182.0227 80462.1 8
  188.0927 20510.4 2
  192.0879 182993.8 19
  206.1036 31258.4 3
  212.0336 28155.8 3
  240.0644 156019.7 16
//