ACCESSION: MSBNK-NaToxAq-NA001789
RECORD_TITLE: Pterosin A; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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 9.267 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.1477
MS$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$SPLASH: splash10-0a4l-0900000000-b38842f2b695fea9152d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -0.91
79.054 C6H7+ 1 79.0542 -3.29
91.0541 C7H7+ 1 91.0542 -1.62
103.0543 C8H7+ 1 103.0542 0.5
105.0697 C8H9+ 1 105.0699 -1.73
115.054 C9H7+ 1 115.0542 -1.7
116.062 C9H8+ 1 116.0621 -0.57
117.0696 C9H9+ 1 117.0699 -2.39
119.0853 C9H11+ 1 119.0855 -2.07
128.0618 C10H8+ 1 128.0621 -1.69
129.0697 C10H9+ 1 129.0699 -1.57
130.0776 C10H10+ 1 130.0777 -1.08
131.0855 C10H11+ 1 131.0855 -0.49
132.0938 C10H12+ 1 132.0934 3.33
133.1011 C10H13+ 1 133.1012 -0.7
141.0697 C11H9+ 1 141.0699 -1.46
142.0775 C11H10+ 1 142.0777 -1.34
143.0853 C11H11+ 1 143.0855 -1.65
144.0932 C11H12+ 1 144.0934 -1.32
145.1009 C11H13+ 1 145.1012 -1.93
152.0616 C12H8+ 1 152.0621 -2.91
153.0697 C12H9+ 1 153.0699 -1
154.0776 C12H10+ 1 154.0777 -0.9
155.0853 C12H11+ 1 155.0855 -1.29
156.0931 C12H12+ 1 156.0934 -1.38
157.101 C12H13+ 1 157.1012 -1.28
165.0696 C13H9+ 1 165.0699 -1.74
167.0851 C13H11+ 1 167.0855 -2.3
168.093 C13H12+ 1 168.0934 -2.38
169.1009 C13H13+ 1 169.1012 -1.64
170.1088 C13H14+ 1 170.109 -1.36
171.0799 C12H11O+ 1 171.0804 -3.27
183.0803 C13H11O+ 1 183.0804 -0.78
185.0958 C13H13O+ 1 185.0961 -1.36
185.1329 C14H17+ 1 185.1325 2.3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
77.0385 4214.1 21
79.054 5409.5 27
91.0541 10775.4 54
103.0543 1383.2 6
105.0697 13810 69
115.054 8743.2 44
116.062 1609.4 8
117.0696 4155.5 20
119.0853 11606.1 58
128.0618 28135.9 141
129.0697 33307.6 167
130.0776 5504.8 27
131.0855 3868.2 19
132.0938 2202.4 11
133.1011 9788.1 49
141.0697 65290.3 328
142.0775 86868.1 437
143.0853 27878.1 140
144.0932 7365.3 37
145.1009 7175.7 36
152.0616 1397.7 7
153.0697 15149.8 76
154.0776 9149 46
155.0853 198362.4 999
156.0931 28642.6 144
157.101 38818.3 195
165.0696 4329.3 21
167.0851 2436.8 12
168.093 4235.6 21
169.1009 20129.9 101
170.1088 61536.7 309
171.0799 3133.9 15
183.0803 5691.5 28
185.0958 7021.9 35
185.1329 3122.6 15
//
