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MassBank Record: WA001081

Milnacipran; LC-ESI-Q; MS; POS; 75 V

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

ACCESSION: WA001081
RECORD_TITLE: Milnacipran; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-004i-0900000000-383a1e9508d9e82ae40c
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  100 90 90
  102 12 12
  103 219 219
  104 196 196
  105 63 63
  115 114 114
  116 180 180
  117 82 82
  118 27 27
  119 12 12
  124 24 24
  127 51 51
  128 999 999
  129 932 932
  130 133 133
  131 282 282
  132 55 55
  141 16 16
  142 12 12
  143 16 16
  144 71 71
  145 137 137
  146 35 35
  155 106 106
  156 16 16
  157 24 24
  158 55 55
  168 31 31
  172 47 47
  174 27 27
  186 20 20
  200 43 43
  202 67 67
  230 55 55
  247 43 43
//

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