ACCESSION: MSBNK-NaToxAq-NA001791
RECORD_TITLE: Pterosin A; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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$SPLASH: splash10-0a4l-0900000000-a46378de3c8abbf7ce8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0384 C6H5+ 1 77.0386 -1.71
79.0542 C6H7+ 1 79.0542 0.09
91.0541 C7H7+ 1 91.0542 -1.46
103.0539 C8H7+ 1 103.0542 -3.13
105.0696 C8H9+ 1 105.0699 -2.17
115.0539 C9H7+ 1 115.0542 -2.57
116.0621 C9H8+ 1 116.0621 0.42
117.0697 C9H9+ 1 117.0699 -1.08
119.0853 C9H11+ 1 119.0855 -1.88
128.0619 C10H8+ 1 128.0621 -1.57
129.0696 C10H9+ 1 129.0699 -1.92
130.0774 C10H10+ 1 130.0777 -2.37
131.0853 C10H11+ 1 131.0855 -2.01
132.093 C10H12+ 1 132.0934 -2.68
133.101 C10H13+ 1 133.1012 -1.51
141.0696 C11H9+ 1 141.0699 -1.78
142.0774 C11H10+ 1 142.0777 -1.77
143.0853 C11H11+ 1 143.0855 -1.44
144.0933 C11H12+ 1 144.0934 -0.36
145.1008 C11H13+ 1 145.1012 -2.77
152.0614 C12H8+ 1 152.0621 -4.31
153.0696 C12H9+ 1 153.0699 -1.5
154.0774 C12H10+ 1 154.0777 -1.89
155.0853 C12H11+ 1 155.0855 -1.59
156.0931 C12H12+ 1 156.0934 -1.58
157.1009 C12H13+ 1 157.1012 -1.67
165.0694 C13H9+ 1 165.0699 -3.13
167.0857 C13H11+ 1 167.0855 1.17
168.0931 C13H12+ 1 168.0934 -1.38
169.1009 C13H13+ 1 169.1012 -1.64
170.1088 C13H14+ 1 170.109 -1.45
171.08 C12H11O+ 1 171.0804 -2.73
183.0802 C13H11O+ 1 183.0804 -1.44
185.0958 C13H13O+ 1 185.0961 -1.61
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
77.0384 2969.2 22
79.0542 2098.5 16
91.0541 9280.2 70
103.0539 1600.8 12
105.0696 10390.9 79
115.0539 9675.1 73
116.0621 2282.2 17
117.0697 3248.9 24
119.0853 7362.2 56
128.0619 22499.7 171
129.0696 29656.8 226
130.0774 4119.8 31
131.0853 3030.2 23
132.093 1225.3 9
133.101 4136.4 31
141.0696 55761.5 425
142.0774 56152.5 428
143.0853 16928.4 129
144.0933 3733.8 28
145.1008 1648.2 12
152.0614 2412.5 18
153.0696 14734.6 112
154.0774 10219 77
155.0853 130951.6 999
156.0931 9301.3 70
157.1009 15015.7 114
165.0694 3581.2 27
167.0857 1669 12
168.0931 1762.2 13
169.1009 13525.2 103
170.1088 16873 128
171.08 1816.3 13
183.0802 2690.1 20
185.0958 3672 28
//
