MassBank Record: MSBNK-Waters-WA000665
ACCESSION: MSBNK-Waters-WA000665
RECORD_TITLE: Cocaethylene; 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$NAME: Cocaethylene
CH$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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0900000000-74e347c322e10c36a20d
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
103 12 12
105 999 999
106 106 106
107 137 137
108 274 274
109 47 47
111 63 63
112 12 12
117 35 35
118 423 423
119 262 262
120 47 47
121 12 12
122 239 239
123 16 16
124 12 12
132 35 35
134 12 12
135 63 63
136 8 8
138 20 20
140 125 125
150 67 67
167 12 12
168 67 67
196 27 27
318 8 8
//