ACCESSION: MSBNK-NaToxAq-NA001278
RECORD_TITLE: Pterosin G; LC-ESI-ITFT; MS2; CE: 65%; 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 65 % (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: splash10-0a4i-0900000000-223e6074786d135fef44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0697 C8H9+ 1 105.0699 -1.27
119.085 C9H11+ 1 119.0855 -4.09
128.0617 C10H8+ 1 128.0621 -3.09
129.0695 C10H9+ 1 129.0699 -3.07
141.0695 C11H9+ 1 141.0699 -2.73
142.0776 C11H10+ 1 142.0777 -0.45
143.0852 C11H11+ 1 143.0855 -2.05
144.093 C11H12+ 1 144.0934 -2.24
145.1008 C11H13+ 1 145.1012 -2.42
155.0852 C12H11+ 1 155.0855 -2.16
156.093 C12H12+ 1 156.0934 -1.95
159.1165 C12H15+ 1 159.1168 -2.16
169.1005 C13H13+ 1 169.1012 -4.11
171.1165 C13H15+ 1 171.1168 -1.74
186.1034 C13H14O+ 1 186.1039 -2.73
187.111 C13H15O+ 1 187.1117 -3.77
189.127 C13H17O+ 1 189.1274 -2.12
199.1114 C14H15O+ 1 199.1117 -1.88
217.1218 C14H17O2+ 1 217.1223 -2.29
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
105.0697 2303.7 28
119.085 2157.7 26
128.0617 3784 46
129.0695 5521.7 67
141.0695 7231.8 88
142.0776 4152 50
143.0852 28537.8 349
144.093 1855.7 22
145.1008 6315.4 77
155.0852 2690.6 32
156.093 81479.1 999
159.1165 6827.1 83
169.1005 2728.9 33
171.1165 37770.3 463
186.1034 2277.4 27
187.111 5123.1 62
189.127 18932 232
199.1114 8007.4 98
217.1218 15448.9 189
//
