MassBank Record: MSBNK-Washington_State_Univ-BML00033
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
//