ACCESSION: MSBNK-NaToxAq-NA001793
RECORD_TITLE: Pterosin A; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-054o-0900000000-fb04c8b49cdf816044a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0541 C7H7+ 1 91.0542 -1.29
105.0697 C8H9+ 1 105.0699 -1.88
115.0539 C9H7+ 1 115.0542 -2.57
117.0695 C9H9+ 1 117.0699 -3.23
119.0855 C9H11+ 1 119.0855 -0.4
128.0618 C10H8+ 1 128.0621 -2.29
129.0696 C10H9+ 1 129.0699 -1.8
141.0696 C11H9+ 1 141.0699 -1.89
142.0774 C11H10+ 1 142.0777 -1.88
143.0853 C11H11+ 1 143.0855 -1.76
152.0621 C12H8+ 1 152.0621 0.61
153.0695 C12H9+ 1 153.0699 -2.69
154.0775 C12H10+ 1 154.0777 -1
155.0853 C12H11+ 1 155.0855 -1.69
156.093 C12H12+ 1 156.0934 -2.36
157.1006 C12H13+ 1 157.1012 -3.51
167.0858 C13H11+ 1 167.0855 1.81
169.1008 C13H13+ 1 169.1012 -2.18
170.1089 C13H14+ 1 170.109 -0.56
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
91.0541 3877.8 77
105.0697 3565.8 71
115.0539 8403.5 168
117.0695 2018.6 40
119.0855 1799.8 36
128.0618 15796.3 317
129.0696 14663.3 294
141.0696 28729.3 577
142.0774 19896.3 400
143.0853 5891.9 118
152.0621 1648.9 33
153.0695 10231.9 205
154.0775 4946 99
155.0853 49679.4 999
156.093 3159.7 63
157.1006 4700.5 94
167.0858 1970.6 39
169.1008 4762.4 95
170.1089 2334.6 46
//
