ACCESSION: MSBNK-NaToxAq-NA001406
RECORD_TITLE: Pterosin G; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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$CHROMATOGRAPHY: RETENTION_TIME 8.432 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.1318
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: splash10-0a4l-0900000000-e6742bcc613e1d119c07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.054 C7H7+ 1 91.0542 -2.16
105.0697 C8H9+ 1 105.0699 -1.27
115.0543 C9H7+ 1 115.0542 0.84
119.0855 C9H11+ 1 119.0855 -0.06
128.0618 C10H8+ 1 128.0621 -2.33
129.0696 C10H9+ 1 129.0699 -1.96
130.0776 C10H10+ 1 130.0777 -0.9
131.0853 C10H11+ 1 131.0855 -2.06
133.1011 C10H13+ 1 133.1012 -0.77
141.0696 C11H9+ 1 141.0699 -2.03
142.0774 C11H10+ 1 142.0777 -1.79
143.0853 C11H11+ 1 143.0855 -1.66
144.0931 C11H12+ 1 144.0934 -1.83
145.101 C11H13+ 1 145.1012 -1.37
154.0773 C12H10+ 1 154.0777 -2.9
155.0852 C12H11+ 1 155.0855 -2.2
156.0931 C12H12+ 1 156.0934 -1.69
158.1084 C12H14+ 1 158.109 -3.87
159.0803 C11H11O+ 1 159.0804 -0.79
159.1166 C12H15+ 1 159.1168 -1.52
169.101 C13H13+ 1 169.1012 -1.27
171.0803 C12H11O+ 1 171.0804 -0.76
171.1166 C13H15+ 1 171.1168 -1.52
187.1114 C13H15O+ 1 187.1117 -1.58
189.127 C13H17O+ 1 189.1274 -1.9
199.1116 C14H15O+ 1 199.1117 -0.68
217.122 C14H17O2+ 1 217.1223 -1.55
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
91.054 1518.9 17
105.0697 5900.9 68
115.0543 2267.8 26
119.0855 3848.5 44
128.0618 16968.7 197
129.0696 9305.6 108
130.0776 3528.6 41
131.0853 3785.1 44
133.1011 2762.7 32
141.0696 35267.2 410
142.0774 8129 94
143.0853 29841.7 347
144.0931 5022.3 58
145.101 3742.6 43
154.0773 2270.3 26
155.0852 9359.7 108
156.0931 85857 999
158.1084 2204.2 25
159.0803 926.5 10
159.1166 4393.3 51
169.101 2655.6 30
171.0803 3060.9 35
171.1166 12210.6 142
187.1114 2099.5 24
189.127 4931.2 57
199.1116 1943.7 22
217.122 1989.2 23
//
