MassBank Record: MSBNK-Washington_State_Univ-BML00810
ACCESSION: MSBNK-Washington_State_Univ-BML00810
RECORD_TITLE: Oxoglaucine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.249
CH$NAME: Oxoglaucine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H17NO5
CH$EXACT_MASS: 351.110673
CH$SMILES: COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)OC)OC
CH$IUPAC: InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3
CH$LINK: CAS
5574-24-3
CH$LINK: CHEMSPIDER
88148
CH$LINK: PUBCHEM
CID:97662
CH$LINK: INCHIKEY
ZYKCETVKVRJFGD-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20204285
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.152
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 306
MS$FOCUSED_ION: PRECURSOR_M/Z 352.1180
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0095000000-ed22ee4dd86fa80679b7
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
178.0642 27 19
206.0586 79 56
207.0663 67 48
219.0635 40 29
223.0606 41 29
231.0649 23 16
234.0517 55 39
235.0601 616 440
235.0886 25 18
235.105 22 16
236.0666 100 71
246.0517 34 24
247.057 54 39
247.069 30 21
248.066 127 91
250.0911 25 18
251.053 139 99
259.0489 27 19
260.0669 45 32
262.0411 57 41
262.0533 31 22
262.0912 47 34
263.0536 271 193
264.0641 248 177
265.0725 106 76
266.0795 26 19
274.0401 61 44
275.0552 39 28
276.0648 183 131
277.0768 21 15
278.0798 147 105
279.0494 124 88
291.0495 79 56
291.0818 28 20
292.059 219 156
292.0984 24 17
293.065 287 205
293.1147 21 15
294.0719 126 90
294.0901 21 15
304.059 93 66
306.0725 1400 999
306.1201 69 49
306.2252 24 17
307.0414 36 26
307.0616 26 19
308.0912 165 118
320.0403 23 16
320.0889 22 16
321.0611 73 52
322.066 167 119
336.0853 99 71
//