ACCESSION: MSBNK-Athens_Univ-AU103404
RECORD_TITLE: Oxolinic acid; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1034
CH$NAME: Oxolinic acid
CH$NAME: 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H11NO5
CH$EXACT_MASS: 261.0637225
CH$SMILES: CCn1cc(c(=O)c2c1cc3c(c2)OCO3)C(=O)O
CH$IUPAC: InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)
CH$LINK: CAS
14698-29-4
CH$LINK: CHEBI
138856
CH$LINK: KEGG
C11342
CH$LINK: PUBCHEM
CID:4628
CH$LINK: INCHIKEY
KYGZCKSPAKDVKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4467
CH$LINK: COMPTOX
DTXSID1021089
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 262.0707
MS$FOCUSED_ION: PRECURSOR_M/Z 262.071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-03di-0790000000-0196f4b3fe02d848ac04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0639 C8H8N+ 2 118.0651 -10.48
130.0644 C9H8N+ 2 130.0651 -5.31
133.0274 C8H5O2+ 1 133.0284 -7.59
146.0602 C9H8NO+ 2 146.06 1.31
148.0385 C8H6NO2+ 2 148.0393 -5.56
158.0232 C9H4NO2+ 2 158.0237 -2.94
158.0591 C10H8NO+ 2 158.06 -5.78
159.0632 C7H11O4+ 2 159.0652 -12.64
160.0387 C9H6NO2+ 2 160.0393 -3.49
161.0423 C6H9O5+ 3 161.0444 -13.25
172.0383 C10H6NO2+ 2 172.0393 -6.12
173.0463 C10H7NO2+ 2 173.0471 -4.67
176.0329 C9H6NO3+ 1 176.0342 -7.51
176.0703 C10H10NO2+ 2 176.0706 -1.97
186.0187 C10H4NO3+ 1 186.0186 0.46
186.0542 C11H8NO2+ 2 186.055 -3.87
187.0264 C10H5NO3+ 1 187.0264 0.22
187.0618 C11H9NO2+ 2 187.0628 -5.06
188.0338 C10H6NO3+ 1 188.0342 -1.98
188.0713 C11H10NO2+ 2 188.0706 3.81
200.0697 C12H10NO2+ 2 200.0706 -4.56
201.0428 C11H7NO3+ 1 201.042 3.69
202.03 C11H6O4+ 1 202.0261 19.29
214.0129 C11H4NO4+ 1 214.0135 -2.76
215.0214 C11H5NO4+ 1 215.0213 0.52
216.0292 C11H6NO4+ 1 216.0291 0.14
216.066 C12H10NO3+ 1 216.0655 2.11
217.0331 C11H7NO4+ 1 217.037 -18
229.0379 C12H7NO4+ 1 229.037 4.24
233.0315 C11H7NO5+ 1 233.0319 -1.58
234.0397 C11H8NO5+ 1 234.0397 -0.07
244.0606 C13H10NO4+ 1 244.0604 0.73
245.0644 C13H11NO4+ 1 245.0683 -15.91
262.0712 C13H12NO5+ 1 262.071 0.88
263.0746 C12[13]CH12NO5+ 1 263.0749 -1.28
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
118.0639 664 95
130.0644 1940 277
133.0274 524 74
146.0602 888 127
148.0385 2468 353
158.0232 1152 164
158.0591 2568 367
159.0632 624 89
160.0387 6980 999
161.0423 420 60
172.0383 2944 421
173.0463 1600 228
176.0329 540 77
176.0703 588 84
186.0187 568 81
186.0542 696 99
187.0264 760 108
187.0618 524 74
188.0338 2380 340
188.0713 1180 168
200.0697 1320 188
201.0428 668 95
202.03 440 62
214.0129 1572 224
215.0214 2752 393
216.0292 4136 591
216.066 1832 262
217.0331 560 80
229.0379 956 136
233.0315 1068 152
234.0397 5852 837
244.0606 5324 761
245.0644 692 99
262.0712 6920 990
263.0746 872 124
//
