MassBank Record: MSBNK-Waters-WA000572
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
//