MassBank Record: MSBNK-RIKEN_NPDepo-NGA00611
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00611
RECORD_TITLE: Skimmianine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids
CH$NAME: Skimmianine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C14H13NO4
CH$EXACT_MASS: 259.264
CH$SMILES: COc1ccc2c(OC)c3ccoc3nc2c1OC
CH$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$LINK: INCHIKEY
SLSIBLKBHNKZTB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90232116
CH$LINK: PUBCHEM
CID:6760
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03fr-0090000000-49bcb82788f474ac5b88
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
198.7 2.55 2
198.8 3.79 3
198.9 4.91 4
199.0 5.74 5
199.1 6.11 6
199.2 5.74 5
199.3 4.49 4
199.4 2.66 2
215.6 2.2 2
215.7 4.0 3
215.8 6.57 6
215.9 9.1 9
216.0 10.67 10
216.1 10.99 10
216.2 10.4 10
216.3 9.03 9
216.4 6.7 6
216.5 3.68 3
226.2 1.86 1
226.3 3.52 3
226.4 5.76 5
226.5 8.78 8
226.6 14.66 14
226.7 26.39 26
226.8 43.77 43
226.9 61.51 61
227.0 73.14 73
227.1 76.01 75
227.2 71.1 71
227.3 59.36 59
227.4 41.64 41
227.5 21.73 21
227.6 6.08 6
227.7 0.0 0
244.5 5.46 5
244.6 6.99 6
244.7 9.94 9
244.8 14.9 14
244.9 21.32 21
245.0 27.37 27
245.1 30.94 30
245.2 30.63 30
245.3 26.02 25
245.4 17.96 17
245.5 8.92 8
245.6 2.06 2
259.2 1.13 1
259.3 3.05 3
259.4 6.15 6
259.5 10.01 9
259.6 15.76 15
259.7 26.84 26
259.8 45.61 45
259.9 69.09 69
260.0 89.59 89
260.1 100.0 99
260.2 97.58 97
260.3 83.0 82
260.4 59.06 59
260.5 31.85 31
260.6 9.94 9
260.7 0.0 0
//
system version 2.2.6-SNAPSHOT