ACCESSION: MSBNK-NaToxAq-NA003485
RECORD_TITLE: Intermedine N-oxide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-01ox-8900000000-f33db1d9c52dddfb8516
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0416 C4H5N+ 1 67.0417 -0.08
67.0541 C5H7+ 1 67.0542 -1.49
68.0494 C4H6N+ 1 68.0495 -0.75
70.0648 C4H8N+ 1 70.0651 -4.66
73.0648 C4H9O+ 1 73.0648 0.06
79.0544 C6H7+ 1 79.0542 1.58
80.0495 C5H6N+ 1 80.0495 0.32
81.0572 C5H7N+ 1 81.0573 -0.96
81.0698 C6H9+ 1 81.0699 -0.43
82.0413 C5H6O+ 1 82.0413 -0.75
82.0652 C5H8N+ 1 82.0651 0.39
83.0492 C5H7O+ 1 83.0491 0.58
92.0496 C6H6N+ 1 92.0495 1.54
93.0573 C6H7N+ 1 93.0573 0.28
94.0651 C6H8N+ 1 94.0651 -0.05
95.0729 C6H9N+ 1 95.073 -0.7
96.0442 C5H6NO+ 1 96.0444 -1.55
96.0808 C6H10N+ 1 96.0808 0.11
98.06 C5H8NO+ 1 98.06 -0.33
102.0549 C4H8NO2+ 1 102.055 -0.2
106.0651 C7H8N+ 1 106.0651 -0.06
108.0808 C7H10N+ 1 108.0808 -0.04
109.0649 C7H9O+ 1 109.0648 0.93
110.0601 C6H8NO+ 1 110.06 0.12
111.0679 C6H9NO+ 1 111.0679 0.2
112.0756 C6H10NO+ 1 112.0757 -0.47
118.065 C8H8N+ 1 118.0651 -1.07
120.0812 C8H10N+ 1 120.0808 3.93
124.0758 C7H10NO+ 1 124.0757 0.58
126.0909 C7H12NO+ 1 126.0913 -3.65
128.0705 C6H10NO2+ 1 128.0706 -0.95
136.0757 C8H10NO+ 1 136.0757 0.18
137.0836 C8H11NO+ 1 137.0835 0.51
138.0914 C8H12NO+ 1 138.0913 0.39
140.0707 C7H10NO2+ 1 140.0706 0.98
154.0865 C8H12NO2+ 1 154.0863 1.37
155.0941 C8H13NO2+ 1 155.0941 0.37
172.0969 C8H14NO3+ 1 172.0968 0.29
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
67.0416 2064.9 17
67.0541 4340.8 36
68.0494 6768.3 57
70.0648 1352.4 11
73.0648 1848.4 15
79.0544 1848.8 15
80.0495 35114.4 299
81.0572 3223 27
81.0698 3801 32
82.0413 6219.9 53
82.0652 8927.1 76
83.0492 11283.8 96
92.0496 2377.8 20
93.0573 62740.1 534
94.0651 117228.9 999
95.0729 1972.7 16
96.0442 3142.8 26
96.0808 3030.6 25
98.06 4655.2 39
102.0549 8392.8 71
106.0651 11200.2 95
108.0808 11657.2 99
109.0649 1906.5 16
110.0601 7886.6 67
111.0679 96795.1 824
112.0756 2961.4 25
118.065 1398.9 11
120.0812 1171.8 9
124.0758 3577 30
126.0909 1652.2 14
128.0705 5108.2 43
136.0757 21082.6 179
137.0836 7178.8 61
138.0914 37673.5 321
140.0707 1443.5 12
154.0865 6161.6 52
155.0941 8179.1 69
172.0969 58599.2 499
//
