ACCESSION: MSBNK-Athens_Univ-AU288105
RECORD_TITLE: 5-Carboline; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2881
CH$NAME: 5-Carboline
CH$NAME: 5H-pyrido[4,3-b]indole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H8N2
CH$EXACT_MASS: 168.0687483
CH$SMILES: N1C2=C(C=CC=C2)C2=C1C=CN=C2
CH$IUPAC: InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-7,13H
CH$LINK: CAS
244-69-9
CH$LINK: PUBCHEM
CID:130802
CH$LINK: INCHIKEY
RDMFHRSPDKWERA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
115684
CH$LINK: COMPTOX
DTXSID80179147
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.688 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 169.0755
MS$FOCUSED_ION: PRECURSOR_M/Z 169.076
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-014l-0900000000-562715e50fb5935f1961
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
113.0381 C9H5+ 1 113.0386 -3.97
114.0338 C8H4N+ 1 114.0338 -0.51
114.0459 C9H6+ 1 114.0464 -4.77
115.0538 C9H7+ 1 115.0542 -3.38
116.0507 C8H6N+ 1 116.0495 10.17
117.0568 C8H7N+ 1 117.0573 -4.55
125.0376 C10H5+ 1 125.0386 -7.88
128.0486 C9H6N+ 1 128.0495 -6.5
129.0444 C8H5N2+ 1 129.0447 -2.16
129.0562 C9H7N+ 1 129.0573 -8.86
139.0412 C10H5N+ 1 139.0417 -3.45
140.0488 C10H6N+ 1 140.0495 -4.97
141.0561 C10H7N+ 1 141.0573 -8.59
142.0533 C9H6N2+ 1 142.0525 5.04
142.0595 C9[13]CH7N+ 1 142.0612 -11.7
143.0582 C8[13]CH6N2+ 1 143.0565 11.95
152.0484 C11H6N+ 1 152.0495 -7.1
153.0436 C10H5N2+ 1 153.0447 -7.24
165.043 C11H5N2+ 1 165.0447 -10.15
166.0518 C11H6N2+ 1 166.0525 -4.5
167.0593 C11H7N2+ 1 167.0604 -6.34
168.0674 C11H8N2+ 1 168.0682 -4.61
169.0731 C11H9N2+ 1 169.076 -17.33
170.0768 C10[13]CH9N2+ 1 170.0799 -18.18
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
113.0381 13656 40
114.0338 3860 11
114.0459 26820 80
115.0538 89464 268
116.0507 11328 33
117.0568 14228 42
125.0376 2204 6
128.0486 9824 29
129.0444 4084 12
129.0562 3196 9
139.0412 3136 9
140.0488 302380 907
141.0561 175856 527
142.0533 27416 82
142.0595 24440 73
143.0582 3864 11
152.0484 2668 8
153.0436 2024 6
165.043 1948 5
166.0518 16460 49
167.0593 56000 167
168.0674 333040 999
169.0731 68592 205
170.0768 8048 24
//
