MassBank Record: MSBNK-RIKEN_NPDepo-NGA00612
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00612
RECORD_TITLE: Skimmianine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-004i-0390000000-e0c6700da3179c131882
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
183.5 2.01 2
183.6 3.83 3
183.7 6.81 6
183.8 10.48 10
183.9 13.69 13
184.0 15.45 15
184.1 15.58 15
184.2 14.25 14
184.3 11.41 11
184.4 7.28 7
184.5 3.09 3
198.3 3.48 3
198.4 4.73 4
198.5 6.95 6
198.6 10.89 10
198.7 17.24 17
198.8 25.71 25
198.9 34.48 34
199.0 41.13 41
199.1 44.2 44
199.2 43.03 42
199.3 36.96 36
199.4 26.18 26
199.5 13.53 13
199.6 3.62 3
215.5 3.17 3
215.6 5.26 5
215.7 8.73 8
215.8 13.15 13
215.9 17.52 17
216.0 20.77 20
216.1 22.27 22
216.2 21.61 21
216.3 18.33 18
216.4 12.63 12
216.5 6.16 6
216.6 1.31 1
226.1 2.5 2
226.2 3.54 3
226.3 5.57 5
226.4 8.91 8
226.5 13.83 13
226.6 21.5 21
226.7 34.39 34
226.8 53.77 53
226.9 76.19 76
227.0 93.81 93
227.1 100.0 99
227.2 93.48 93
227.3 76.59 76
227.4 52.65 52
227.5 27.13 27
227.6 7.61 7
227.7 0.01 0
229.7 2.89 2
229.8 4.31 4
229.9 5.77 5
230.0 6.96 6
230.1 7.55 7
230.2 7.18 7
230.3 5.64 5
230.4 3.33 3
243.6 1.48 1
243.7 2.69 2
243.8 4.39 4
243.9 6.17 6
244.0 7.53 7
244.1 8.15 8
244.2 7.93 7
244.3 6.8 6
244.4 4.92 4
244.8 4.04 4
244.9 6.16 6
245.0 7.77 7
245.1 8.36 8
245.2 7.97 7
245.3 6.77 6
245.4 4.84 4
245.5 2.56 2
//
system version 2.2.6-SNAPSHOT