ACCESSION: MSBNK-NaToxAq-NA003486
RECORD_TITLE: Intermedine N-oxide; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-0006-9700000000-2034a1a04c0d10f5fc06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0467 C5H6+ 1 66.0464 4.72
67.0417 C4H5N+ 1 67.0417 0.26
67.0543 C5H7+ 1 67.0542 0.56
68.0495 C4H6N+ 1 68.0495 0.48
70.065 C4H8N+ 1 70.0651 -2.27
73.0649 C4H9O+ 1 73.0648 0.89
79.0542 C6H7+ 1 79.0542 -0.25
80.0495 C5H6N+ 1 80.0495 0.51
81.0574 C5H7N+ 1 81.0573 0.83
81.0699 C6H9+ 1 81.0699 0.51
82.0414 C5H6O+ 1 82.0413 1.58
82.0652 C5H8N+ 1 82.0651 0.39
83.0492 C5H7O+ 1 83.0491 0.3
92.0495 C6H6N+ 1 92.0495 0.8
93.0573 C6H7N+ 1 93.0573 0.53
94.0652 C6H8N+ 1 94.0651 0.27
95.0733 C6H9N+ 1 95.073 4.12
96.0445 C5H6NO+ 1 96.0444 0.75
96.0809 C6H10N+ 1 96.0808 0.9
98.0601 C5H8NO+ 1 98.06 0.14
102.0551 C4H8NO2+ 1 102.055 1.15
106.0652 C7H8N+ 1 106.0651 0.44
108.0808 C7H10N+ 1 108.0808 0.59
109.0646 C7H9O+ 1 109.0648 -1.31
110.06 C6H8NO+ 1 110.06 -0.57
111.0679 C6H9NO+ 1 111.0679 0.27
112.0756 C6H10NO+ 1 112.0757 -0.95
118.0651 C8H8N+ 1 118.0651 0.09
124.0758 C7H10NO+ 1 124.0757 0.89
128.0704 C6H10NO2+ 1 128.0706 -1.31
136.0758 C8H10NO+ 1 136.0757 0.51
137.0835 C8H11NO+ 1 137.0835 0.06
138.0914 C8H12NO+ 1 138.0913 0.39
140.071 C7H10NO2+ 1 140.0706 3.05
154.0865 C8H12NO2+ 1 154.0863 1.77
155.0941 C8H13NO2+ 1 155.0941 -0.02
172.0969 C8H14NO3+ 1 172.0968 0.47
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
66.0467 1128.6 10
67.0417 2630.6 25
67.0543 5113.1 49
68.0495 8091.9 78
70.065 998.1 9
73.0649 2098.5 20
79.0542 1788.4 17
80.0495 40706.2 396
81.0574 2840.5 27
81.0699 2849.2 27
82.0414 5329.2 51
82.0652 7847.4 76
83.0492 8469.5 82
92.0495 1661.8 16
93.0573 57132.5 555
94.0652 102687.2 999
95.0733 2098.6 20
96.0445 3559.1 34
96.0809 3139.5 30
98.0601 3520.6 34
102.0551 6170.1 60
106.0652 9826.3 95
108.0808 10124.4 98
109.0646 1543.6 15
110.06 7293.4 70
111.0679 79478.7 773
112.0756 3306.7 32
118.0651 1891.5 18
124.0758 2699.1 26
128.0704 4388 42
136.0758 15693.3 152
137.0835 4382.6 42
138.0914 23210.4 225
140.071 1946.8 18
154.0865 4110.8 39
155.0941 6123.2 59
172.0969 30409.6 295
//
