ACCESSION: MSBNK-Waters-WA002356
RECORD_TITLE: Valsartan; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-0a4i-0940100000-2e2bc1ebe43915111dd1
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  100 67 67
  103 12 12
  105 86 86
  115 24 24
  118 78 78
  122 12 12
  129 20 20
  140 31 31
  141 12 12
  142 20 20
  152 165 165
  153 404 404
  154 51 51
  163 39 39
  164 16 16
  165 98 98
  166 43 43
  167 55 55
  168 27 27
  169 16 16
  177 24 24
  178 411 411
  179 212 212
  180 815 815
  181 141 141
  190 521 521
  191 184 184
  192 329 329
  193 78 78
  194 59 59
  195 27 27
  196 24 24
  205 247 247
  206 411 411
  207 999 999
  208 243 243
  209 51 51
  210 27 27
  219 16 16
  231 12 12
  233 31 31
  235 118 118
  236 12 12
  285 16 16
  291 63 63
  292 12 12
  300 67 67
  306 12 12
  328 24 24
  430 16 16
  458 243 243
  459 51 51
  474 227 227
  475 63 63
  476 24 24
  480 31 31
//