MassBank Record: MSBNK-JEOL_Ltd-JEL00038
ACCESSION: MSBNK-JEOL_Ltd-JEL00038
RECORD_TITLE: Quinine; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (Created 2012.06.18)
AUTHORS: JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.
CH$NAME: Quinine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C20H24N2O2
CH$EXACT_MASS: 324.18378
CH$SMILES: COc(c4)cc(c3c4)c(ccn3)[C@@H](O)[C@]([H])(C1)N(C2)C[C@H](C=C)[C@@H](C2)1
CH$IUPAC: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
CH$LINK: INCHIKEY
LOUPRKONTZGTKE-WZBLMQSHSA-N
CH$LINK: COMPTOX
DTXSID0044280
CH$LINK: PUBCHEM
CID:3034034
AC$INSTRUMENT: JMS-S3000
AC$INSTRUMENT_TYPE: MALDI-TOFTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 325.19105
PK$SPLASH: splash10-0019-6910000000-ff80a0ae7c6a20d220f5
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
27.09605 31801 140
28.08916 48664 214
29.10349 28838 127
30.10306 54194 238
39.11043 47328 208
41.12118 114713 504
42.11661 72020 317
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//