ACCESSION: MSBNK-UPAO-UPA00022
RECORD_TITLE: TELMISARTAN; ESI-QTOF; MS2; CE 30eV; [M+H]+
DATE: 2016.01.19 (Created 2015.08.13)
AUTHORS: K.A. Wilkinson & S.N. Miranda
LICENSE: CC BY
COPYRIGHT: UPAO
COMMENT: This spectrum was obtained at The Multidisciplinary Research Laboratory at Antenor Orrego Private University, Trujillo, La Libertad, Peru.The sample was obtained from a pharmacy.
COMMENT: The sample was dissolved in 1:1 acetonitrile:water and passed through a ACQUITY UPLC BEH C18 1.7um column at 0.6 mL/min in ramp of MPA: 0.1% Formic Acid in water; MPB: 0.1% Formic Acid in Acetonitrile
COMMENT: Contact us: http://www.upao.edu.pe/labinm/

CH$NAME: TELMISARTAN
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₃₃H₃₀N₄O₂
CH$EXACT_MASS: 514.23688
CH$SMILES: n(c12)c(c(c4)cc(n(Cc(c5)ccc(c(c(C(O)=O)6)cccc6)c5)3)c(c(C)4)nc3CCC)n(C)c1cccc2
CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
CH$LINK: CAS 144701-48-4
CH$LINK: CHEBI 9434
CH$LINK: CHEMSPIDER 59391
CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8023636
CH$LINK: PUBCHEM CID:65999

AC$INSTRUMENT: Xevo G2 XS QTOF, waters
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30eV
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600 L/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 500 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 1.7 um x 50 mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/00 at 0 min, 5/95 at 6 min, 5/95 at 7 min, 100/0 at 7.5 min, 100/0 at 8 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.05 min
AC$CHROMATOGRAPHY: SOLVENT MPA: 0.1% Formic Acid in water; MPB: 0.1% Formic Acid in Acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 515.24414
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK centroid
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5

PK$SPLASH: splash10-014j-0000690000-e5484f50567b0ed1d402
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  193.0654 C14H9O+ 1 193.0653 -0.31
  211.0754 C14H11O2+ 1 211.0759 2.39
  212.0801 C13H11O2(13C)+ 1 212.0793 -3.96
  275.1294 C17H15N4+ 1 275.1297 0.99
  276.1379 C17H16N4+ 1 276.1375 -1.46
  277.1392 C16H16N4(13C)+ 1 277.1409 5.96
  289.1455 C18H17N4+ 1 289.1453 -0.62
  303.1597 C19H19N4+ 1 303.161 4.19
  304.1646 C18H19N4(13C)+ 1 304.1643 -0.9
  305.1766 C19H21N4+ 1 305.1766 0.07
  306.1794 C18H21N4(13C)+ 1 306.18 1.88
  317.1772 C20H21N4+ 1 317.1766 -1.82
  467.1884 C31H23N4O+ 1 467.1872 -2.6
  471.2523 C32H31N4+ 1 471.2549 5.46
  497.2352 C33H29N4O+ 1 497.2341 -2.14
  498.2384 C32H29N4O(13C)+ 1 498.2375 -1.82
  499.2419 C31H29N4O(13C2)+ 1 499.2408 -2.11
  515.2461 C33H31N4O2+ 1 515.2447 -2.71
  516.2488 C32H31N4O2(13C)+ 1 516.2481 -1.44
  517.251 C31H31N4O2(13C2)+ 1 517.2514 0.79
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  152.067300 20.000000 1
  163.025900 23.000000 1
  190.111600 24.000000 1
  193.065400 389.000000 10
  193.941200 24.000000 1
  194.065000 28.000000 1
  211.075400 818.000000 22
  212.080100 87.000000 2
  235.859500 20.000000 1
  243.983400 27.000000 1
  253.038700 22.000000 1
  263.908500 26.000000 1
  275.129400 78.000000 2
  276.137900 1687.000000 45
  277.139200 239.000000 6
  278.142100 52.000000 1
  280.854200 21.000000 1
  283.985100 25.000000 1
  288.127500 41.000000 1
  288.886700 20.000000 1
  289.145500 252.000000 7
  290.148800 20.000000 1
  299.850500 22.000000 1
  303.159700 171.000000 5
  304.164600 100.000000 3
  305.176600 1351.000000 36
  306.179400 320.000000 8
  306.946700 26.000000 1
  307.180400 35.000000 1
  317.177200 235.000000 6
  318.181700 46.000000 1
  318.834200 20.000000 1
  325.724600 21.000000 1
  328.947500 20.000000 1
  346.834300 22.000000 1
  353.088300 22.000000 1
  368.995700 25.000000 1
  370.154700 23.000000 1
  372.174000 22.000000 1
  388.809400 33.000000 1
  390.780200 42.000000 1
  396.891200 20.000000 1
  407.119400 22.000000 1
  417.771900 21.000000 1
  420.472700 28.000000 1
  430.213600 20.000000 1
  452.023700 23.000000 1
  467.188400 87.000000 2
  468.194700 20.000000 1
  471.252300 54.000000 1
  475.154100 24.000000 1
  483.223400 22.000000 1
  486.212600 30.000000 1
  497.164400 23.000000 1
  497.235200 28530.000000 757
  497.365500 25.000000 1
  498.065300 22.000000 1
  498.153300 31.000000 1
  498.186900 35.000000 1
  498.238400 8449.000000 224
  498.379300 21.000000 1
  499.206000 20.000000 1
  499.241900 1201.000000 32
  515.172500 45.000000 1
  515.246100 37650.000000 999
  515.294500 41.000000 1
  515.363600 28.000000 1
  516.184900 38.000000 1
  516.248800 12560.000000 333
  516.313600 50.000000 1
  516.429500 20.000000 1
  517.203700 26.000000 1
  517.251000 1641.000000 44
//