ACCESSION: MSBNK-Waters-WA001457
RECORD_TITLE: Heptaminol; LC-ESI-Q; MS; POS; 30 V, 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Heptaminol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₉NO
CH$EXACT_MASS: 145.14666
CH$SMILES: CC(N)CCCC(C)(C)O
CH$IUPAC: InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3
CH$LINK: CAS 372-66-7
CH$LINK: INCHIKEY LREQLEBVOXIEOM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4048484

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 2.650 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, 45 V

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

PK$SPLASH: splash10-004i-0900000000-009906e6f033a08df873
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  82 67 67
  83 27 27
  96 8 8
  111 196 196
  112 12 12
  114 12 12
  115 8 8
  128 999 999
  129 71 71
  146 208 208
  147 12 12
//