MassBank Record: MSBNK-RIKEN_NPDepo-NGA03031
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03031
RECORD_TITLE: N-succinoylanthranilic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Organic chemicals, Polycyclic compounds, Anthracenes
CH$NAME: N-succinoylanthranilic acid
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C11H11NO5
CH$EXACT_MASS: 237.214
CH$SMILES: O=C(O)CCC(O)=Nc1ccccc1C(=O)O
CH$IUPAC: InChI=1S/C11H11NO5/c13-9(5-6-10(14)15)12-8-4-2-1-3-7(8)11(16)17/h1-4H,5-6H2,(H,12,13)(H,14,15)(H,16,17)
CH$LINK: CAS
5694-37-1
CH$LINK: CHEMSPIDER
669451 253286
CH$LINK: INCHIKEY
OGPDRYVIHAFSNL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID70972381
CH$LINK: PUBCHEM
CID:287263
AC$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$SPLASH: splash10-00xr-0910000000-50c7486ccf80e056076b
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
100.3 1.59 1
100.4 2.72 2
100.5 4.1 4
100.6 6.54 6
100.7 11.06 11
100.8 16.69 16
100.9 20.21 20
101.0 19.63 19
101.1 16.56 16
101.2 13.65 13
101.3 11.07 11
101.4 7.52 7
101.5 3.43 3
119.1 0.37 0
119.2 1.43 1
119.3 5.05 5
119.4 11.6 11
119.5 19.14 19
119.6 27.23 27
119.7 38.78 38
119.8 56.8 56
119.9 78.63 78
120.0 95.61 95
120.1 100.0 99
120.2 90.34 90
120.3 69.96 69
120.4 43.96 43
120.5 19.17 19
120.6 2.71 2
137.4 2.54 2
137.5 3.35 3
137.6 5.63 5
137.7 10.63 10
137.8 17.5 17
137.9 22.86 22
138.0 24.21 24
138.1 22.9 22
138.2 21.62 21
138.3 19.95 19
138.4 15.43 15
138.5 8.27 8
138.6 2.1 2
201.3 0.77 0
201.4 2.33 2
201.5 4.13 4
201.6 6.16 6
201.7 10.42 10
201.8 17.31 17
201.9 24.41 24
202.0 27.95 27
202.1 26.81 26
202.2 22.84 22
202.3 17.49 17
202.4 10.92 10
202.5 4.28 4
//
system version 2.2.8-SNAPSHOT