ACCESSION: MSBNK-NaToxAq-NA001402
RECORD_TITLE: Pterosin B; 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 33
CH$NAME: Pterosin B
CH$NAME: (2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H18O2
CH$EXACT_MASS: 218.1307
CH$SMILES: C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
CH$IUPAC: InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1
CH$LINK: CAS
35349-03-2
CH$LINK: PUBCHEM
CID:115049
CH$LINK: INCHIKEY
SJNCSXMTBXDZQA-SECBINFHSA-N
CH$LINK: CHEMSPIDER
102965
CH$LINK: COMPTOX
DTXSID70955715
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 CID
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 10.370 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 219.137
MS$FOCUSED_ION: PRECURSOR_M/Z 219.138
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$SPLASH: splash10-0udi-0190000000-eb7c0e95907145bc61ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.0852 C10H11+ 1 131.0855 -2.3
133.1012 C10H13+ 1 133.1012 0.14
145.101 C11H13+ 1 145.1012 -1.48
149.0957 C10H13O+ 1 149.0961 -2.5
155.0853 C12H11+ 1 155.0855 -1.21
157.1011 C12H13+ 1 157.1012 -0.22
159.1166 C12H15+ 1 159.1168 -1.23
163.1116 C11H15O+ 1 163.1117 -0.63
168.0931 C13H12+ 1 168.0934 -1.27
171.1167 C13H15+ 1 171.1168 -0.63
173.0959 C12H13O+ 1 173.0961 -1.01
173.1323 C13H17+ 1 173.1325 -1.23
183.1166 C14H15+ 1 183.1168 -1.38
186.1039 C13H14O+ 1 186.1039 -0.1
191.1429 C13H19O+ 1 191.143 -0.79
199.1116 C14H15O+ 1 199.1117 -0.6
201.127 C14H17O+ 1 201.1274 -2.05
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
131.0852 6756.3 2
133.1012 2756.2 1
145.101 19449.5 7
149.0957 5192.5 2
155.0853 12391.7 4
157.1011 6734.8 2
159.1166 15546.7 6
163.1116 18789.6 7
168.0931 20183 7
171.1167 5193.3 2
173.0959 14657.7 5
173.1323 80993.3 31
183.1166 134182 51
186.1039 6181.3 2
191.1429 20837.6 8
199.1116 34374.6 13
201.127 2580112 999
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