MassBank Record: MSBNK-Waters-WA000677
ACCESSION: MSBNK-Waters-WA000677
RECORD_TITLE: Benzoylecgonine; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Benzoylecgonine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H19NO4
CH$EXACT_MASS: 289.13141
CH$SMILES: OC(=O)C(C(OC(=O)c(c3)cccc3)1)C(C2)N(C)C(C2)C1
CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
CH$LINK: CAS
519-09-5
CH$LINK: INCHIKEY
GVGYEFKIHJTNQZ-RFQIPJPRSA-N
CH$LINK: COMPTOX
DTXSID7046758
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.200 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-066r-0900000000-a4cb8fe850ed0cae8870
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
100 55 55
105 733 733
106 35 35
107 12 12
108 59 59
109 12 12
111 8 8
118 8 8
119 192 192
120 16 16
122 118 118
124 129 129
125 8 8
132 24 24
135 12 12
137 16 16
140 43 43
150 168 168
151 12 12
168 999 999
169 78 78
190 35 35
272 20 20
290 51 51
291 8 8
312 35 35
328 16 16
//
system version 2.2.8-SNAPSHOT