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MassBank Record: WA000677

Benzoylecgonine; LC-ESI-Q; MS; POS; 60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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