MassBank Record: MSBNK-Waters-WA000666
ACCESSION: MSBNK-Waters-WA000666
RECORD_TITLE: Cocaethylene; 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$NAME: Cocaethylene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H23NO4
CH$EXACT_MASS: 317.16271
CH$SMILES: CCOC(=O)C(C(OC(=O)c(c3)cccc3)1)C(C2)N(C)C(C2)C1
CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1
CH$LINK: CAS
529-38-4
CH$LINK: INCHIKEY
NMPOSNRHZIWLLL-XUWVNRHRSA-N
CH$LINK: COMPTOX
DTXSID20873213
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.400 min
AC$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: splash10-0a4i-0900000000-85bb3ae8e292a59bca71
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
105 999 999
106 51 51
107 63 63
108 423 423
109 55 55
111 74 74
112 8 8
114 8 8
117 20 20
118 86 86
119 419 419
120 35 35
121 12 12
122 321 321
123 27 27
124 16 16
132 43 43
135 47 47
136 8 8
137 20 20
138 8 8
140 129 129
141 8 8
150 223 223
151 16 16
165 8 8
168 180 180
169 16 16
196 282 282
197 27 27
//