MassBank Record: MSBNK-Waters-WA001081
ACCESSION: MSBNK-Waters-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
//