MassBank Record: UPA00017



 VALSARTAN; ESI-QTOF; MS2; CE 20eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UPA00017
RECORD_TITLE: VALSARTAN; ESI-QTOF; MS2; CE 20eV; [M-H]-
DATE: 2016.01.19 (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
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 //