ACCESSION: MSBNK-UPAO-UPA00017
RECORD_TITLE: VALSARTAN; ESI-QTOF; MS2; CE 20eV; [M-H]-
DATE: 2016.01.19 (Created 2015.08.04)
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. The sample was dissolved in 1:1 acetonitrile:water and infused at a rate of 10 uL/min.
COMMENT: Contact us: http://www.upao.edu.pe/labinm/

CH$NAME: VALSARTAN
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₂₄H₂₉N₅O₃
CH$EXACT_MASS: 435.22704
CH$SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O
CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
CH$LINK: CAS 137862-53-4
CH$LINK: CHEBI 9927
CH$LINK: CHEMSPIDER 54833
CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N
CH$LINK: PUBCHEM CID:60846

AC$INSTRUMENT: Xevo G2 XS QTOF, waters
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20eV
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600 L/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 500 C
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 434.21974
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: FIND_PEAK centroid
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5

PK$SPLASH: splash10-0ufr-0519300000-01a7bb4eb9b2a03d04d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0712 C5H10NO2- 1 116.0712 -0.40
  141.1281 C9H17O- 1 141.1279 -1.13
  156.1390 C9H18NO- 1 156.1388 -1.03
  178.0784 C14H10- 1 178.0783 -0.84
  179.0862 C14H11- 1 179.0861 -0.70
  192.0813 C14H10N- 1 192.0813 0.13
  200.1287 C10H18NO3- 1 200.1287 -0.16
  207.0929 C14H11N2- 1 207.0922 -3.27
  235.0983 C14H11N4- 1 235.0984 0.30
  248.1436 C18H18N- 1 248.1439 1.31
  276.1493 C18H18N3- 1 276.1501 2.80
  278.1555 C19H20NO- 1 278.1545 -3.63
  294.1493 C19H20NO2- 1 294.1494 0.35
  304.1560 C18H18N5- 1 304.1562 0.73
  307.1445 C17H17N5O- 1 307.1433 -3.87
  322.1556 C19H20N3O2- 1 322.1556 -0.15
  332.2013 C23H26NO- 1 332.2014 0.42
  350.1615 C19H20N5O2- 1 350.1617 0.57
  362.2231 C23H28N3O- 1 362.2232 0.38
  390.2292 C23H28N5O- 1 390.2294 0.48
  391.2020 C22H25N5O2- 1 391.2008 -3.00
  416.2087 C24H26N5O2- 1 416.2087 -0.12
  434.2192 C24H28N5O3- 1 434.2192 0.03
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  101.0604 2897 3
  116.0712 51020 62
  125.0005 2489 3
  125.0969 2763 3
  141.1281 31080 37
  153.0315 2650 3
  156.1390 51810 62
  165.0190 2665 3
  165.0703 4381 5
  178.0784 25340 31
  178.8419 2004 2
  179.0862 671400 810
  180.0899 7224 9
  180.8393 4076 5
  192.0813 117000 141
  193.0653 4845 6
  193.0849 3914 5
  194.0947 2428 3
  195.0449 2015 2
  195.0812 3607 4
  195.1018 3919 5
  200.1287 14040 17
  205.1013 3136 4
  206.0853 3311 4
  207.0929 14920 18
  209.0454 2373 3
  209.0812 2362 3
  211.0970 2254 3
  221.1321 5456 7
  223.0757 4795 6
  234.0901 8097 10
  234.1278 5169 6
  235.0983 100800 122
  236.1023 4809 6
  244.1695 2169 3
  248.1436 19410 23
  250.1093 6666 8
  250.1583 2222 3
  265.1557 2995 4
  266.1600 2046 2
  276.1493 59060 71
  277.1480 2821 3
  278.1555 11710 14
  290.1523 2455 3
  290.7508 2016 2
  294.1493 35330 43
  296.2266 3462 4
  297.2425 3036 4
  298.2450 2419 3
  304.1560 235600 284
  305.1586 3684 4
  307.1445 98900 119
  313.2373 2817 3
  314.1962 2336 3
  314.2389 8901 11
  316.2063 9815 12
  322.1556 11350 14
  328.2200 2091 3
  332.1517 2167 3
  332.2013 32300 39
  334.1667 8247 10
  334.2170 7405 9
  342.2006 2480 3
  342.2263 3679 4
  342.2530 2149 3
  347.2122 4667 6
  350.1615 828300 999
  351.1645 12010 14
  360.2085 3507 4
  360.2374 4642 6
  360.2629 6339 8
  362.2231 33370 40
  372.2176 3334 4
  388.2166 3130 4
  390.1989 2773 3
  390.2292 40400 49
  391.2020 199900 241
  392.2063 3624 4
  406.2129 6960 8
  407.2164 2270 3
  407.2499 2187 3
  416.1770 2712 3
  416.2087 24970 30
  416.2472 2767 3
  416.9797 2648 3
  433.3444 9931 12
  434.0840 2480 3
  434.1178 3389 4
  434.1471 6834 8
  434.2192 503200 607
  434.2986 22700 27
  434.3476 64080 77
  435.2158 9516 11
  435.2883 2474 3
//