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
//