ACCESSION: MSBNK-NaToxAq-NA002741
RECORD_TITLE: Intermedine N-oxide; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2272
CH$NAME: Intermedine N-oxide
CH$NAME: [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H25NO6
CH$EXACT_MASS: 315.1682
CH$SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
CH$IUPAC: InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1
CH$LINK: PUBCHEM
CID:340066
CH$LINK: INCHIKEY
DNAWGBOKUFFVMB-JXSDSIQZSA-N
CH$LINK: CHEMSPIDER
301477
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 1.204 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1755
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 2.14.1
PK$SPLASH: splash10-014i-0709000000-733333aec5f68b37d63a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.0412 C5H6O+ 1 82.0413 -1.19
93.0574 C6H7N+ 1 93.0573 0.63
94.0652 C6H8N+ 1 94.0651 0.7
100.0754 C5H10NO+ 1 100.0757 -3.31
102.0547 C4H8NO2+ 1 102.055 -2.64
108.0809 C7H10N+ 1 108.0808 1.1
111.0678 C6H9NO+ 1 111.0679 -0.63
112.0758 C6H10NO+ 1 112.0757 1.15
136.0757 C8H10NO+ 1 136.0757 0.09
137.0836 C8H11NO+ 1 137.0835 0.42
138.0913 C8H12NO+ 1 138.0913 -0.03
139.0992 C8H13NO+ 1 139.0992 0.4
154.0863 C8H12NO2+ 1 154.0863 0.38
155.0941 C8H13NO2+ 1 155.0941 0.37
172.0969 C8H14NO3+ 1 172.0968 0.54
210.1482 C12H20NO2+ 1 210.1489 -3.31
226.1438 C12H20NO3+ 1 226.1438 0.15
272.1494 C13H22NO5+ 1 272.1492 0.45
298.1645 C15H24NO5+ 1 298.1649 -1.21
316.1756 C15H26NO6+ 1 316.1755 0.27
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
82.0412 2588.5 7
93.0574 8716.3 25
94.0652 7125.5 20
100.0754 1655.7 4
102.0547 1193.5 3
108.0809 3038.5 8
111.0678 2047 6
112.0758 2916.9 8
136.0757 16109.3 47
137.0836 5955.4 17
138.0913 73389.7 216
139.0992 2838.6 8
154.0863 19830 58
155.0941 24466.4 72
172.0969 137755.2 405
210.1482 1138.8 3
226.1438 6074.4 17
272.1494 5983.5 17
298.1645 1676.7 4
316.1756 339075.8 999
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