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MassBank Record: WA001083

Milnacipran; LC-ESI-Q; MS; POS; 45 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001083
RECORD_TITLE: Milnacipran; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Milnacipran
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H22N2O
CH$EXACT_MASS: 246.17321
CH$SMILES: CCN(CC)C(=O)C(c(c2)cccc2)(C1)C(CN)1
CH$IUPAC: InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1
CH$LINK: CAS 92623-85-3
CH$LINK: INCHIKEY GJJFMKBJSRMPLA-DZGCQCFKSA-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 12.330 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 45 V

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

PK$SPLASH: splash10-0ue9-0950000000-a520aa961a9440339f97
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  100 999 999
  101 47 47
  112 20 20
  117 35 35
  124 16 16
  129 419 419
  130 24 24
  131 180 180
  132 12 12
  146 31 31
  157 118 118
  158 16 16
  159 31 31
  174 20 20
  186 16 16
  201 16 16
  202 192 192
  203 24 24
  230 889 889
  231 121 121
  247 43 43
//

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