ACCESSION: MSBNK-NaToxAq-NA001281
RECORD_TITLE: Pterosin A; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 9.274 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$SPLASH: splash10-0f79-0930000000-0af6a2ab4037740e8dff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.0694 C10H9+ 1 129.0699 -4.01
133.1009 C10H13+ 1 133.1012 -1.9
142.0774 C11H10+ 1 142.0777 -2.28
143.0852 C11H11+ 1 143.0855 -2.05
145.1005 C11H13+ 1 145.1012 -4.52
155.085 C12H11+ 1 155.0855 -3.53
156.0931 C12H12+ 1 156.0934 -1.56
157.1009 C12H13+ 1 157.1012 -1.94
159.1165 C12H15+ 1 159.1168 -2.36
163.1116 C11H15O+ 1 163.1117 -0.74
169.1012 C13H13+ 1 169.1012 0.13
170.1087 C13H14+ 1 170.109 -1.58
173.1321 C13H17+ 1 173.1325 -2.23
183.1162 C14H15+ 1 183.1168 -3.24
184.0882 C13H12O+ 1 184.0883 -0.19
185.1321 C14H17+ 1 185.1325 -1.81
198.1035 C14H14O+ 1 198.1039 -1.89
201.1265 C14H17O+ 1 201.1274 -4.51
203.1427 C14H19O+ 1 203.143 -1.7
213.1269 C15H17O+ 1 213.1274 -2.27
231.1375 C15H19O2+ 1 231.138 -2.18
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
129.0694 1202.4 7
133.1009 6000.5 39
142.0774 5930.7 38
143.0852 9249 60
145.1005 2014.8 13
155.085 3486.2 22
156.0931 10649.2 69
157.1009 43661.8 284
159.1165 3526.9 22
163.1116 5429.6 35
169.1012 1575.3 10
170.1087 65316.6 424
173.1321 3493.2 22
183.1162 1947.4 12
184.0882 1638.1 10
185.1321 153534 999
198.1035 3839.4 24
201.1265 2530.8 16
203.1427 97433.5 633
213.1269 16383.6 106
231.1375 19061.3 124
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