ACCESSION: MSBNK-NaToxAq-NA001272
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 10.332 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 219.1371
MS$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$SPLASH: splash10-0udi-0190000000-2d0cf11a00fc6312f5ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0854 C9H11+ 1 119.0855 -1.2
131.0854 C10H11+ 1 131.0855 -1.27
133.1008 C10H13+ 1 133.1012 -2.48
143.0851 C11H11+ 1 143.0855 -2.69
145.101 C11H13+ 1 145.1012 -0.95
149.096 C10H13O+ 1 149.0961 -0.7
155.0855 C12H11+ 1 155.0855 -0.48
157.1011 C12H13+ 1 157.1012 -0.58
159.0804 C11H11O+ 1 159.0804 -0.39
159.1167 C12H15+ 1 159.1168 -0.73
163.1117 C11H15O+ 1 163.1117 -0.46
168.0933 C13H12+ 1 168.0934 -0.32
171.1167 C13H15+ 1 171.1168 -0.67
173.096 C12H13O+ 1 173.0961 -0.51
173.1324 C13H17+ 1 173.1325 -0.56
183.1167 C14H15+ 1 183.1168 -0.74
186.1037 C13H14O+ 1 186.1039 -1.09
191.143 C13H19O+ 1 191.143 -0.03
199.1118 C14H15O+ 1 199.1117 0.34
201.1271 C14H17O+ 1 201.1274 -1.55
219.1377 C14H19O2+ 1 219.138 -1.24
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
119.0854 4515 1
131.0854 10746.4 3
133.1008 4939.9 1
143.0851 5139.1 1
145.101 31788.5 9
149.096 8383.2 2
155.0855 18436.4 5
157.1011 11479.5 3
159.0804 3477.8 1
159.1167 26306.4 7
163.1117 32517.1 9
168.0933 35687.2 10
171.1167 10131.1 2
173.096 24986.6 7
173.1324 130207.5 38
183.1167 210340.3 61
186.1037 11759.4 3
191.143 29406.5 8
199.1118 47549.7 13
201.1271 3401531.2 999
219.1377 10802.9 3
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