MassBank Record: MSBNK-Waters-WA000671
ACCESSION: MSBNK-Waters-WA000671
RECORD_TITLE: Cocaine; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Cocaine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H21NO4
CH$EXACT_MASS: 303.14706
CH$SMILES: COC(=O)C(C(OC(=O)c(c3)cccc3)1)C(C2)N(C)C(C2)C1
CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
CH$LINK: CAS
50-36-2
CH$LINK: INCHIKEY
ZPUCINDJVBIVPJ-LJISPDSOSA-N
CH$LINK: COMPTOX
DTXSID2038443
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.100 min
AC$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, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0900000000-73cc8307a3c6cc9d0309
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
103 8 8
105 999 999
106 59 59
107 51 51
108 274 274
109 35 35
114 16 16
117 12 12
118 157 157
119 321 321
120 27 27
121 8 8
122 262 262
123 27 27
125 24 24
132 31 31
133 8 8
135 35 35
150 161 161
151 24 24
152 8 8
154 98 98
182 239 239
183 24 24
//