MassBank Record: MSBNK-Waters-WA000676
ACCESSION: MSBNK-Waters-WA000676
RECORD_TITLE: Benzoylecgonine; 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$NAME: Benzoylecgonine
CH$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 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0900000000-f63ae827c197e7ea9361
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
100 47 47
105 999 999
106 51 51
107 27 27
108 59 59
109 20 20
111 8 8
117 8 8
118 86 86
119 168 168
120 16 16
122 106 106
124 55 55
132 24 24
135 24 24
137 8 8
140 39 39
150 71 71
168 231 231
169 20 20
190 24 24
290 12 12
312 16 16
328 24 24
//
system version 2.2.8-SNAPSHOT