ACCESSION: MSBNK-Waters-WA000570
RECORD_TITLE: Difebarbamate; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-02t9-0601493000-5c0972927956713a299f
PK$ANNOTATION: m/z type
  579 [M+H]+
  601 [M+Na]+
  617 [M+K]+
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  113 756 756
  114 31 31
  122 8 8
  157 12 12
  172 55 55
  174 368 368
  175 24 24
  200 31 31
  218 12 12
  228 8 8
  233 39 39
  271 20 20
  274 12 12
  289 27 27
  327 43 43
  329 16 16
  332 8 8
  345 118 118
  346 16 16
  370 12 12
  372 12 12
  383 8 8
  388 8 8
  401 188 188
  402 39 39
  419 16 16
  444 106 106
  445 12 12
  457 78 78
  458 16 16
  462 20 20
  475 262 262
  476 55 55
  477 8 8
  500 12 12
  505 82 82
  506 16 16
  518 999 999
  519 219 219
  520 35 35
  536 24 24
  579 168 168
  580 47 47
  581 8 8
  596 12 12
  601 368 368
  602 90 90
  603 20 20
  617 90 90
  618 16 16
  619 12 12
//