MassBank Record: MSBNK-Waters-WA001080
ACCESSION: MSBNK-Waters-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
//