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MassBank Record: WA001080

Milnacipran; LC-ESI-Q; MS; POS; 90 V

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

ACCESSION: WA001080
RECORD_TITLE: Milnacipran; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-004i-0900000000-0bd1013ab1cce9a3fb05
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  100 16 16
  102 27 27
  103 231 231
  104 208 208
  105 51 51
  115 196 196
  116 129 129
  117 59 59
  118 59 59
  126 20 20
  127 86 86
  128 999 999
  129 259 259
  130 55 55
  131 43 43
  132 24 24
  141 12 12
  143 20 20
  144 47 47
  145 121 121
  146 16 16
  154 20 20
  155 90 90
  156 16 16
  158 20 20
  168 24 24
  172 24 24
  230 20 20
  247 27 27
//

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