ACCESSION: MSBNK-NaToxAq-NA001782
RECORD_TITLE: Pterosin B; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-0udi-0190000000-0fa782223aa59c550cef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.0853 C10H11+ 1 131.0855 -1.42
133.101 C10H13+ 1 133.1012 -1.39
143.0853 C11H11+ 1 143.0855 -1.33
145.101 C11H13+ 1 145.1012 -1.4
149.0959 C10H13O+ 1 149.0961 -1.04
155.0854 C12H11+ 1 155.0855 -0.9
157.1009 C12H13+ 1 157.1012 -1.67
159.1167 C12H15+ 1 159.1168 -0.88
163.1115 C11H15O+ 1 163.1117 -1.21
168.0931 C13H12+ 1 168.0934 -1.29
171.1167 C13H15+ 1 171.1168 -0.73
172.088 C12H12O+ 1 172.0883 -1.3
173.096 C12H13O+ 1 173.0961 -0.76
173.1323 C13H17+ 1 173.1325 -1.25
183.1166 C14H15+ 1 183.1168 -1.41
186.1036 C13H14O+ 1 186.1039 -1.69
191.1428 C13H19O+ 1 191.143 -1.28
199.1116 C14H15O+ 1 199.1117 -0.76
201.127 C14H17O+ 1 201.1274 -2.13
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
131.0853 6524.5 2
133.101 3205.4 1
143.0853 3126.6 1
145.101 20368.3 8
149.0959 5623.6 2
155.0854 12590.3 5
157.1009 8443 3
159.1167 17540.5 7
163.1115 22590.3 9
168.0931 24646.1 9
171.1167 7247.7 2
172.088 2573.5 1
173.096 15825.3 6
173.1323 87085 34
183.1166 146680.5 58
186.1036 6465.1 2
191.1428 18357 7
199.1116 35862 14
201.127 2486682 999
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