ACCESSION: MSBNK-NaToxAq-NA002740
RECORD_TITLE: Intermedine N-oxide; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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$SPLASH: splash10-014i-0309000000-9f3d0ef104c5f2747b50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0575 C6H7N+ 1 93.0573 2.19
94.065 C6H8N+ 1 94.0651 -0.93
108.0809 C7H10N+ 1 108.0808 0.96
112.0756 C6H10NO+ 1 112.0757 -0.69
136.0757 C8H10NO+ 1 136.0757 0.31
137.0833 C8H11NO+ 1 137.0835 -1.59
138.0914 C8H12NO+ 1 138.0913 0.3
139.0989 C8H13NO+ 1 139.0992 -1.68
154.0863 C8H12NO2+ 1 154.0863 0.48
155.0941 C8H13NO2+ 1 155.0941 0.27
172.097 C8H14NO3+ 1 172.0968 0.81
210.1487 C12H20NO2+ 1 210.1489 -0.55
226.1436 C12H20NO3+ 1 226.1438 -0.79
272.149 C13H22NO5+ 1 272.1492 -0.89
298.1639 C15H24NO5+ 1 298.1649 -3.36
316.1756 C15H26NO6+ 1 316.1755 0.47
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
93.0575 3330 6
94.065 4345.9 8
108.0809 1886.9 3
112.0756 1463.9 2
136.0757 12036.1 22
137.0833 3520.9 6
138.0914 41309.4 78
139.0989 2354.6 4
154.0863 14038.3 26
155.0941 14874.3 28
172.097 86486.2 164
210.1487 1249.7 2
226.1436 4678.8 8
272.149 8109.6 15
298.1639 1840.7 3
316.1756 526077.4 999
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