ACCESSION: MSBNK-Waters-WA002359
RECORD_TITLE: Valsartan; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Valsartan
CH$COMPOUND_CLASS: N/A
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: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 16.900 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a4u-0364900000-911a7763eef50222f94d
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  105 999 999
  106 67 67
  119 20 20
  121 114 114
  122 192 192
  127 16 16
  129 20 20
  147 24 24
  162 12 12
  207 184 184
  208 20 20
  235 921 921
  236 106 106
  237 12 12
  242 619 619
  243 82 82
  267 71 71
  272 110 110
  273 16 16
  276 12 12
  281 31 31
  291 909 909
  292 157 157
  293 16 16
  306 780 780
  307 121 121
  352 266 266
  353 47 47
  362 588 588
  363 157 157
  364 24 24
  387 180 180
  388 39 39
  392 43 43
  393 12 12
  408 411 411
  409 184 184
  410 20 20
  414 12 12
  418 733 733
  419 196 196
  420 24 24
  425 153 153
  426 35 35
  427 16 16
  430 27 27
  436 905 905
  437 200 200
  438 27 27
  458 623 623
  459 153 153
  460 16 16
  474 482 482
  475 114 114
  476 43 43
//