ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003766
RECORD_TITLE: 2-(2-BUTYL-5-METHYL-1,3,2-DIOXABOROLAN-4-YL)METHOXY-N-(2-ETHYLAMINOETHYL)-4-QUINOLINECARBOXAMIDE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: 2-(2-BUTYL-5-METHYL-1,3,2-DIOXABOROLAN-4-YL)METHOXY-N-(2-ETHYLAMINOETHYL)-4-QUINOLINECARBOXAMIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₂BN₃O₄
CH$EXACT_MASS: 413.24859
CH$SMILES: CCNCCNC(=O)c(c1)c(c3)c(ccc3)nc(OCC(O2)C(C)O[B](CCCC)2)1
CH$IUPAC: InChI=1S/C22H32BN3O4/c1-4-6-11-23-29-16(3)20(30-23)15-28-21-14-18(22(27)25-13-12-24-5-2)17-9-7-8-10-19(17)26-21/h7-10,14,16,20,24H,4-6,11-13,15H2,1-3H3,(H,25,27)
CH$LINK: INCHIKEY GHZZZVNLNBHYSZ-UHFFFAOYSA-N

AC$INSTRUMENT: HITACHI M-60
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-03di-2014900000-e619c7439f17757091da
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  69 2.42 24
  71 20.41 204
  72 4.12 41
  85 1.26 13
  146 2.16 22
  256 1.03 10
  257 8.97 90
  260 1.9 19
  270 6.22 62
  271 0.61 6
  298 0.34 3
  299 5.54 55
  300 0.71 7
  327 30.98 310
  328 4.73 47
  343 4.37 44
  357 1.52 15
  394 1.47 15
  396 11.77 118
  397 1.61 16
  414 99.99 999
  416 14.08 141
  417 1.87 19
//