ACCESSION: MSBNK-NaToxAq-NA001276
RECORD_TITLE: Pterosin G; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 34
CH$NAME: Pterosin G
CH$NAME: (S)-2,3-Dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-1H-inden-1-one
CH$NAME: (2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H18O3
CH$EXACT_MASS: 234.1256
CH$SMILES: CC1=CC2=C(C(=C1CCO)C)C(=O)[C@@H](C2)CO
CH$IUPAC: InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3/t11-/m0/s1
CH$LINK: CAS
40717-56-4
CH$LINK: PUBCHEM
CID:169739
CH$LINK: INCHIKEY
LGXRGPOUGZXSEB-NSHDSACASA-N
CH$LINK: CHEMSPIDER
148440
CH$LINK: COMPTOX
DTXSID30189514
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.407 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.1321
MS$FOCUSED_ION: PRECURSOR_M/Z 235.1329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-0avr-0920000000-11fc7bf808aa912f9534
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0696 C8H9+ 1 105.0699 -2.36
119.0852 C9H11+ 1 119.0855 -2.48
128.0616 C10H8+ 1 128.0621 -3.81
129.0694 C10H9+ 1 129.0699 -3.89
141.0695 C11H9+ 1 141.0699 -2.4
142.0775 C11H10+ 1 142.0777 -1.1
143.0852 C11H11+ 1 143.0855 -2.37
144.093 C11H12+ 1 144.0934 -2.45
145.1008 C11H13+ 1 145.1012 -2.84
155.0855 C12H11+ 1 155.0855 -0.48
156.0931 C12H12+ 1 156.0934 -1.76
159.1165 C12H15+ 1 159.1168 -1.88
169.101 C13H13+ 1 169.1012 -1.22
171.1165 C13H15+ 1 171.1168 -1.92
186.1042 C13H14O+ 1 186.1039 1.45
187.1115 C13H15O+ 1 187.1117 -1.49
189.127 C13H17O+ 1 189.1274 -2.04
199.1114 C14H15O+ 1 199.1117 -1.73
217.1218 C14H17O2+ 1 217.1223 -2.22
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
105.0696 1734.8 20
119.0852 1590.5 19
128.0616 3076.4 36
129.0694 3026.1 36
141.0695 2385.1 28
142.0775 4363.6 52
143.0852 25785 309
144.093 1465.8 17
145.1008 6517.1 78
155.0855 3217.2 38
156.0931 72455.9 868
159.1165 10937.1 131
169.101 2187.1 26
171.1165 83304.4 999
186.1042 2712.1 32
187.1115 14693.4 176
189.127 51557.1 618
199.1114 23926.3 286
217.1218 78727 944
//
