MassBank Record: MSBNK-RIKEN_NPDepo-NGA03029
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03029
RECORD_TITLE: N-succinoylanthranilic acid; 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, 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$SPLASH: splash10-00xr-4900000000-d7884ac61fc3e5445f3c
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
54.4 1.34 1
54.5 2.64 2
54.6 5.76 5
54.7 11.07 11
54.8 17.17 17
54.9 21.58 21
55.0 22.83 22
55.1 21.15 21
55.2 17.23 17
55.3 11.73 11
55.4 6.0 5
55.5 1.9 1
72.3 1.94 1
72.4 3.83 3
72.5 7.49 7
72.6 12.87 12
72.7 19.7 19
72.8 27.29 27
72.9 34.31 34
73.0 39.0 38
73.1 39.83 39
73.2 35.68 35
73.3 26.5 26
73.4 14.71 14
73.5 4.74 4
91.3 1.27 1
91.4 2.69 2
91.5 4.14 4
91.6 4.98 4
91.7 6.18 6
91.8 9.63 9
91.9 15.13 15
92.0 19.47 19
92.1 19.43 19
92.2 14.89 14
92.3 8.49 8
92.4 3.22 3
100.2 1.53 1
100.3 3.07 3
100.4 4.71 4
100.5 5.66 5
100.6 6.06 6
100.7 7.11 7
100.8 9.85 9
100.9 14.09 14
101.0 18.34 18
101.1 20.48 20
101.2 18.77 18
101.3 13.37 13
101.4 6.75 6
101.5 1.88 1
119.1 0.71 0
119.2 2.09 2
119.3 4.93 4
119.4 11.12 11
119.5 22.11 22
119.6 38.65 38
119.7 59.18 59
119.8 79.53 79
119.9 94.44 94
120.0 100.0 99
120.1 95.7 95
120.2 83.47 83
120.3 65.05 64
120.4 42.26 42
120.5 19.83 19
120.6 4.93 4
173.4 1.78 1
173.5 3.07 3
173.6 6.03 6
173.7 9.52 9
173.8 11.83 11
173.9 13.69 13
174.0 17.2 17
174.1 21.4 21
174.2 22.16 22
174.3 17.44 17
174.4 9.87 9
174.5 3.6 3
//
system version 2.2.8-SNAPSHOT