ACCESSION: MSBNK-NaToxAq-NA001279
RECORD_TITLE: Pterosin A; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udr-0690000000-7699ca0238145f2e90e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.0697 C10H9+ 1 129.0699 -1.17
133.1008 C10H13+ 1 133.1012 -3.05
142.0771 C11H10+ 1 142.0777 -4.21
143.0853 C11H11+ 1 143.0855 -1.83
145.1009 C11H13+ 1 145.1012 -2.1
156.0929 C12H12+ 1 156.0934 -2.64
157.1006 C12H13+ 1 157.1012 -3.4
159.1162 C12H15+ 1 159.1168 -3.7
163.1113 C11H15O+ 1 163.1117 -2.99
169.1017 C13H13+ 1 169.1012 2.84
170.1085 C13H14+ 1 170.109 -2.74
173.1316 C13H17+ 1 173.1325 -4.96
183.1168 C14H15+ 1 183.1168 -0.07
184.088 C13H12O+ 1 184.0883 -1.6
185.1319 C14H17+ 1 185.1325 -3.37
198.1031 C14H14O+ 1 198.1039 -4.05
201.127 C14H17O+ 1 201.1274 -2.16
203.1424 C14H19O+ 1 203.143 -3.35
213.1267 C15H17O+ 1 213.1274 -3.42
231.1371 C15H19O2+ 1 231.138 -3.63
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
129.0697 1148.3 3
133.1008 3833.1 12
142.0771 1436.3 4
143.0853 4764.6 15
145.1009 2069.7 6
156.0929 3823.4 12
157.1006 28759.4 94
159.1162 3323.2 10
163.1113 10727.1 35
169.1017 1220.9 4
170.1085 29441.2 96
173.1316 3276.9 10
183.1168 1432.5 4
184.088 2211.3 7
185.1319 220809.9 725
198.1031 3376.4 11
201.127 8510.1 27
203.1424 304012.6 999
213.1267 36874.7 121
231.1371 109401.7 359
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