ACCESSION: MSBNK-NaToxAq-NA003488
RECORD_TITLE: Intermedine N-oxide; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 1.194 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0016
MS$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$SPLASH: splash10-0006-9400000000-17d647f4b27ea7eb524e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0464 C5H6+ 1 66.0464 0.33
67.0415 C4H5N+ 1 67.0417 -1.9
67.0542 C5H7+ 1 67.0542 0.33
68.0494 C4H6N+ 1 68.0495 -0.75
73.0647 C4H9O+ 1 73.0648 -0.57
79.0542 C6H7+ 1 79.0542 -0.93
80.0495 C5H6N+ 1 80.0495 0.03
81.0574 C5H7N+ 1 81.0573 0.64
82.0412 C5H6O+ 1 82.0413 -1.59
82.0651 C5H8N+ 1 82.0651 -0.91
83.0491 C5H7O+ 1 83.0491 -0.43
92.0494 C6H6N+ 1 92.0495 -0.78
93.0573 C6H7N+ 1 93.0573 0.04
94.0651 C6H8N+ 1 94.0651 -0.14
96.0445 C5H6NO+ 1 96.0444 0.91
96.0805 C6H10N+ 1 96.0808 -2.91
98.06 C5H8NO+ 1 98.06 -0.64
102.055 C4H8NO2+ 1 102.055 0.32
106.0651 C7H8N+ 1 106.0651 -0.49
108.0807 C7H10N+ 1 108.0808 -0.39
110.06 C6H8NO+ 1 110.06 -0.15
111.0678 C6H9NO+ 1 111.0679 -0.21
124.0755 C7H10NO+ 1 124.0757 -1.44
136.0756 C8H10NO+ 1 136.0757 -0.72
137.083 C8H11NO+ 1 137.0835 -3.94
138.0913 C8H12NO+ 1 138.0913 -0.27
154.0863 C8H12NO2+ 1 154.0863 0.18
155.0934 C8H13NO2+ 1 155.0941 -4.35
172.0968 C8H14NO3+ 1 172.0968 -0.24
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
66.0464 1969.9 30
67.0415 2956.4 46
67.0542 2852.9 44
68.0494 3961.1 61
73.0647 1188.9 18
79.0542 1446.9 22
80.0495 38001.6 591
81.0574 2277.5 35
82.0412 2185.7 34
82.0651 5506.5 85
83.0491 5152.8 80
92.0494 4687 72
93.0573 34881.8 543
94.0651 64149.5 999
96.0445 2981.7 46
96.0805 1005.1 15
98.06 1732.2 26
102.055 3994 62
106.0651 6045.7 94
108.0807 6186 96
110.06 4098.1 63
111.0678 44347.8 690
124.0755 1579.7 24
136.0756 7227.8 112
137.083 1331 20
138.0913 6138.9 95
154.0863 2382.7 37
155.0934 1585.5 24
172.0968 9021.8 140
//
