ACCESSION: MSBNK-Waters-WA000572
RECORD_TITLE: Difebarbamate; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-00or-0000090000-bd1f9722943254eeb9bb
PK$ANNOTATION: m/z type
  579 [M+H]+
  601 [M+Na]+
  617 [M+K]+
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  475 55 55
  476 12 12
  505 59 59
  506 12 12
  518 729 729
  519 168 168
  520 24 24
  536 86 86
  537 12 12
  561 16 16
  579 999 999
  580 270 270
  581 43 43
  596 204 204
  597 59 59
  598 8 8
  601 118 118
  602 35 35
  617 59 59
  618 16 16
  624 8 8
//