MassBank Record: MSBNK-Washington_State_Univ-BML00874
ACCESSION: MSBNK-Washington_State_Univ-BML00874
RECORD_TITLE: alpha-Codeimethine; LC-ESI-QTOF; MS2; CE 20 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 0.478
CH$NAME: alpha-Codeimethine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H23NO3
CH$EXACT_MASS: 313.167794
CH$SMILES: CN(C)CCC12C3C=CC(C1OC4=C(C=CC(=C24)C=C3)OC)O
CH$IUPAC: InChI=1S/C19H23NO3/c1-20(2)11-10-19-13-6-4-12-5-9-15(22-3)17(16(12)19)23-18(19)14(21)8-7-13/h4-9,13-14,18,21H,10-11H2,1-3H3
CH$LINK: CAS
23950-06-3
CH$LINK: CHEMSPIDER
2640438
CH$LINK: PUBCHEM
CID:3395837
CH$LINK: INCHIKEY
ZOCTZZQDDXGIRB-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 3.506
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 215
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-02tc-0791000000-34cf1e23eeb0a3c589ca
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
115.0522 21 38
141.0696 42 76
153.0729 24 43
155.0813 72 130
156.0554 21 38
159.0726 22 40
161.0567 124 224
165.0694 100 180
171.0768 26 47
174.0657 49 88
181.0617 55 99
183.0784 192 346
185.0543 34 61
187.0677 42 76
187.0793 61 110
187.1062 41 74
191.0817 35 63
193.0661 90 162
194.0711 28 50
195.0753 24 43
197.0932 33 60
199.0739 237 427
200.0821 45 81
209.0663 24 43
209.0946 59 106
211.0966 21 38
213.0927 100 180
215.1074 554 999
215.1576 28 50
219.0831 25 45
220.0858 21 38
223.1171 22 40
225.0888 176 317
236.0723 20 36
237.0876 76 137
239.0951 22 40
241.0833 110 198
241.1232 32 58
243.1013 312 563
251.0995 53 96
269.1116 51 92
314.1724 203 366
//