ACCESSION: MSBNK-NaToxAq-NA001780
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 10.329 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.0117
MS$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$SPLASH: splash10-0udi-0190000000-a821675d22ccd66f7fce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0853 C9H11+ 1 119.0855 -2.2
131.0855 C10H11+ 1 131.0855 -0.38
133.1008 C10H13+ 1 133.1012 -2.54
145.1011 C11H13+ 1 145.1012 -0.66
149.0959 C10H13O+ 1 149.0961 -1.35
155.0854 C12H11+ 1 155.0855 -1.1
157.1012 C12H13+ 1 157.1012 0.28
159.1168 C12H15+ 1 159.1168 -0.3
163.1116 C11H15O+ 1 163.1117 -0.93
168.0933 C13H12+ 1 168.0934 -0.2
171.1167 C13H15+ 1 171.1168 -0.55
173.096 C12H13O+ 1 173.0961 -0.59
173.1324 C13H17+ 1 173.1325 -0.73
183.1167 C14H15+ 1 183.1168 -0.82
186.1038 C13H14O+ 1 186.1039 -0.46
191.1429 C13H19O+ 1 191.143 -0.8
199.1117 C14H15O+ 1 199.1117 -0.3
201.1271 C14H17O+ 1 201.1274 -1.52
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
119.0853 2733.9 1
131.0855 6810.8 2
133.1008 2940.5 1
145.1011 19386.9 7
149.0959 6125.7 2
155.0854 9914.9 3
157.1012 6885.9 2
159.1168 17305.5 6
163.1116 21571.5 8
168.0933 20713.9 8
171.1167 5789.6 2
173.096 14229.8 5
173.1324 83649 32
183.1167 137760.8 54
186.1038 6399.6 2
191.1429 22284.9 8
199.1117 31942.7 12
201.1271 2538693.2 999
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