MassBank Record: MSBNK-Washington_State_Univ-BML00883
ACCESSION: MSBNK-Washington_State_Univ-BML00883
RECORD_TITLE: alpha-Codeimethine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 3.506
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 165
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0gb9-0900000000-9646885c417719d8c306
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
115.0558 52 138
121.0639 27 72
127.0514 33 87
128.0598 97 257
129.0728 38 101
137.056 21 56
141.0686 41 109
143.0839 21 56
144.058 71 188
152.0602 86 228
153.0695 170 450
154.081 36 95
155.0468 28 74
155.0889 77 204
156.0558 78 207
158.0752 35 93
159.0776 41 109
161.0592 53 140
164.065 23 61
165.0708 377 999
167.0836 29 77
168.0573 34 90
170.0406 40 106
171.0784 119 315
172.0537 23 61
172.0783 26 69
181.061 111 294
181.0992 22 58
182.0718 62 164
183.0403 33 87
183.0477 39 103
183.0756 57 151
185.0589 76 201
187.0761 30 79
190.081 37 98
191.0813 38 101
193.0608 37 98
194.0731 113 299
197.0623 21 56
198.0701 78 207
199.0727 69 183
201.0936 24 64
210.0606 46 122
211.0683 26 69
213.0962 20 53
223.0757 29 77
225.0889 41 109
241.0855 22 58
//