ACCESSION: MSBNK-NaToxAq-NA001159
RECORD_TITLE: Pterosin A; 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 35
CH$NAME: Pterosin A
CH$NAME: (2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H20O3
CH$EXACT_MASS: 248.1412
CH$SMILES: CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)CO
CH$IUPAC: InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1
CH$LINK: CAS
37124-17-7
CH$LINK: PUBCHEM
CID:135017
CH$LINK: INCHIKEY
BDZJLPDYMKPKGC-HNNXBMFYSA-N
CH$LINK: CHEMSPIDER
118974
CH$LINK: COMPTOX
DTXSID60957329
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 9.273 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.1476
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1485
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$SPLASH: splash10-0f79-0970000000-0fab2698b59fe4178cac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.101 C10H13+ 1 133.1012 -1.46
142.0775 C11H10+ 1 142.0777 -1.15
143.0852 C11H11+ 1 143.0855 -2.63
145.1009 C11H13+ 1 145.1012 -1.76
155.0854 C12H11+ 1 155.0855 -1.12
156.0931 C12H12+ 1 156.0934 -1.3
157.1009 C12H13+ 1 157.1012 -1.78
159.1166 C12H15+ 1 159.1168 -1.65
163.1115 C11H15O+ 1 163.1117 -1.77
170.1088 C13H14+ 1 170.109 -1.45
172.0877 C12H12O+ 1 172.0883 -3.05
173.1319 C13H17+ 1 173.1325 -3.42
183.1166 C14H15+ 1 183.1168 -1.31
185.1321 C14H17+ 1 185.1325 -1.78
195.117 C15H15+ 1 195.1168 0.68
198.1036 C14H14O+ 1 198.1039 -1.59
201.1275 C14H17O+ 1 201.1274 0.42
203.1427 C14H19O+ 1 203.143 -1.61
213.1271 C15H17O+ 1 213.1274 -1.53
231.1375 C15H19O2+ 1 231.138 -1.8
249.1479 C15H21O3+ 1 249.1485 -2.65
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
133.101 3620.7 22
142.0775 2591.7 16
143.0852 5210.7 32
145.1009 1592.1 10
155.0854 2296.3 14
156.0931 5368.3 33
157.1009 28524.3 179
159.1166 2829.2 17
163.1115 5911.4 37
170.1088 41599.7 261
172.0877 1714.8 10
173.1319 2865.8 18
183.1166 1105.6 6
185.1321 158757.4 999
195.117 1170.7 7
198.1036 3830.4 24
201.1275 4473.9 28
203.1427 149376.9 939
213.1271 19445.5 122
231.1375 39917.5 251
249.1479 2413.5 15
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