ACCESSION: MSBNK-Waters-WA000569
RECORD_TITLE: Difebarbamate; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Difebarbamate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₄₂N₄O₉
CH$EXACT_MASS: 578.29518
CH$SMILES: O(CC(OC(N)=O)CN(C(=O)1)C(N(C(=O)C1(CC)c(c2)cccc2)CC(COCCCC)OC(N)=O)=O)CCCC
CH$IUPAC: InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)
CH$LINK: CAS 15687-09-9
CH$LINK: INCHIKEY GJJRIOLBUILIGK-UHFFFAOYSA-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 18.880 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$SPLASH: splash10-0jb9-0921243000-b7d00336b5576c109e51
PK$ANNOTATION: m/z type
  579 [M+H]+
  601 [M+Na]+
  617 [M+K]+
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  113 999 999
  114 35 35
  117 43 43
  119 24 24
  129 16 16
  145 63 63
  146 35 35
  157 59 59
  158 12 12
  160 12 12
  162 35 35
  172 364 364
  173 12 12
  174 517 517
  175 31 31
  177 12 12
  188 20 20
  190 8 8
  200 118 118
  201 12 12
  205 8 8
  218 78 78
  219 8 8
  228 20 20
  233 219 219
  234 16 16
  271 51 51
  273 12 12
  274 51 51
  289 55 55
  290 8 8
  327 63 63
  328 8 8
  329 27 27
  332 12 12
  345 172 172
  346 24 24
  370 12 12
  372 8 8
  383 8 8
  388 8 8
  401 180 180
  402 31 31
  419 20 20
  444 90 90
  445 12 12
  457 71 71
  458 12 12
  462 20 20
  475 219 219
  476 47 47
  477 8 8
  500 12 12
  505 55 55
  506 12 12
  518 725 725
  519 145 145
  520 20 20
  536 8 8
  540 12 12
  579 55 55
  580 12 12
  601 642 642
  602 172 172
  603 31 31
  617 121 121
  618 24 24
  619 12 12
//