ACCESSION: MSBNK-Athens_Univ-AU227506
RECORD_TITLE: trans-3-Hydroxycotinine; LC-ESI-QTOF; MS2; CE: Ramp 17.8-26.6 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2275
CH$NAME: trans-3-Hydroxycotinine
CH$NAME: Hydroxycotinine
CH$NAME: (3R,5S)-3-hydroxy-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H12N2O2
CH$EXACT_MASS: 192.0898776
CH$SMILES: CN1[C@@H](C[C@H](C1=O)O)c2cccnc2
CH$IUPAC: InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1
CH$LINK: CAS
34834-67-8
CH$LINK: CHEBI
71182
CH$LINK: PUBCHEM
CID:107963
CH$LINK: INCHIKEY
XOKCJXZZNAUIQN-DTWKUNHWSA-N
CH$LINK: CHEMSPIDER
97080
CH$LINK: COMPTOX
DTXSID30873224
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.8-26.6 eV
AC$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 2.937 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$FOCUSED_ION: BASE_PEAK 193.0959
MS$FOCUSED_ION: PRECURSOR_M/Z 193.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-001l-0900000000-b7f684df7cf6f13f2454
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0487 C8H6N+ 1 116.0495 -6.46
117.056 C8H7N+ 1 117.0573 -10.86
118.0643 C8H8N+ 1 118.0651 -6.81
120.0431 C7H6NO+ 1 120.0444 -10.41
121.075 C7H9N2+ 1 121.076 -8.36
123.09 C7H11N2+ 1 123.0917 -13.56
130.0636 C9H8N+ 1 130.0651 -11.67
131.0598 C8H7N2+ 1 131.0604 -4.51
132.0664 C8H8N2+ 1 132.0682 -13.39
133.0515 C8H7NO+ 1 133.0522 -5.32
133.0742 C8H9N2+ 1 133.076 -13.74
134.0587 C8H8NO+ 1 134.06 -10.06
135.0625 C7[13]CH8NO+ 1 135.0639 -10.71
136.0378 C7H6NO2+ 1 136.0393 -11.41
136.0742 C8H10NO+ 1 136.0757 -10.66
144.0441 C9H6NO+ 1 144.0444 -2.05
146.0582 C9H8NO+ 1 146.06 -12.29
146.0826 C9H10N2+ 1 146.0838 -8.6
147.0904 C9H11N2+ 1 147.0917 -8.37
148.0749 C9H10NO+ 1 148.0757 -5.51
149.069 C8H9N2O+ 1 149.0709 -12.82
150.0739 C7[13]CH9N2O+ 1 150.0748 -6.35
162.0527 C9H8NO2+ 1 162.055 -13.69
164.0692 C9H10NO2+ 1 164.0706 -8.71
165.0993 C9H13N2O+ 1 165.1022 -17.58
175.0852 C10H11N2O+ 1 175.0866 -7.67
193.0957 C10H13N2O2+ 1 193.0972 -7.51
194.0995 C9[13]CH13N2O2+ 1 194.1011 -8.04
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
116.0487 620 19
117.056 1176 36
118.0643 3720 116
120.0431 388 12
121.075 676 21
123.09 556 17
130.0636 496 15
131.0598 792 24
132.0664 812 25
133.0515 404 12
133.0742 1528 47
134.0587 31944 999
135.0625 2880 90
136.0378 4508 140
136.0742 2980 93
144.0441 512 16
146.0582 1580 49
146.0826 308 9
147.0904 1420 44
148.0749 416 13
149.069 8448 264
150.0739 624 19
162.0527 688 21
164.0692 436 13
165.0993 504 15
175.0852 1316 41
193.0957 23184 725
194.0995 2664 83
//
