ACCESSION: MSBNK-Washington_State_Univ-BML00033
RECORD_TITLE: Skimmianine; 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 1.048

CH$NAME: Skimmianine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₃NO₄
CH$EXACT_MASS: 259.084458
CH$SMILES: COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC
CH$IUPAC: InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3
CH$LINK: CAS 83-95-4
CH$LINK: CHEMSPIDER 6502
CH$LINK: PUBCHEM CID:6760
CH$LINK: INCHIKEY SLSIBLKBHNKZTB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90232116

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 7.701
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 184
MS$FOCUSED_ION: PRECURSOR_M/Z 260.0918
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0kcr-0930000000-67f34594aac1a9a0e7cb
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  101.0383 163 132
  103.0427 26 21
  114.0472 32 26
  115.0549 68 55
  116.0439 24 19
  116.0503 48 39
  117.0594 54 44
  118.0612 55 44
  127.0496 33 27
  128.0487 637 515
  128.0811 31 25
  130.0273 28 23
  130.0619 29 23
  131.0371 42 34
  140.0509 22 18
  142.0633 119 96
  144.0461 97 78
  145.0514 137 111
  146.0585 58 47
  156.0444 1037 839
  156.083 36 29
  158.0571 85 69
  159.0285 70 57
  160.0344 31 25
  169.0477 96 78
  170.0617 130 105
  172.0383 127 103
  173.0453 62 50
  174.0537 110 89
  184.0389 1235 999
  184.0728 82 66
  184.1025 25 20
  185.0454 22 18
  186.051 28 23
  187.0246 184 149
  197.0477 21 17
  198.0543 123 99
  199.0635 596 482
  199.1036 34 28
  200.0349 131 106
  201.0416 431 349
  201.0843 23 19
  202.0489 507 410
  211.0175 21 17
  212.0334 75 61
  213.0407 32 26
  216.0631 224 181
  227.0532 134 108
  228.0272 92 74
  228.065 29 23
  229.0339 145 117
  230.0424 122 99
  242.044 82 66
  244.0533 73 59
//