ACCESSION: MSBNK-NaToxAq-NA003119
RECORD_TITLE: Intermedine N-oxide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 1.205 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$SPLASH: splash10-00dr-2900000000-e60b4c5c9e08f9718786
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.78
67.0541 C5H7+ 1 67.0542 -1.77
68.0494 C4H6N+ 1 68.0495 -0.45
73.0648 C4H9O+ 1 73.0648 -0.13
79.0542 C6H7+ 1 79.0542 -0.56
80.0495 C5H6N+ 1 80.0495 0.31
81.0571 C5H7N+ 1 81.0573 -2.27
81.0699 C6H9+ 1 81.0699 0.14
82.0413 C5H6O+ 1 82.0413 0.02
82.0651 C5H8N+ 1 82.0651 0.14
83.0492 C5H7O+ 1 83.0491 0.53
93.0573 C6H7N+ 1 93.0573 0.36
94.0651 C6H8N+ 1 94.0651 0.01
95.073 C6H9N+ 1 95.073 0.72
96.0447 C5H6NO+ 1 96.0444 3.49
98.06 C5H8NO+ 1 98.06 -0.69
100.0758 C5H10NO+ 1 100.0757 0.7
102.055 C4H8NO2+ 1 102.055 0.79
106.0652 C7H8N+ 1 106.0651 0.89
108.0808 C7H10N+ 1 108.0808 0.1
109.0649 C7H9O+ 1 109.0648 0.79
109.0887 C7H11N+ 1 109.0886 0.88
110.0601 C6H8NO+ 1 110.06 0.13
111.0679 C6H9NO+ 1 111.0679 -0.07
112.0757 C6H10NO+ 1 112.0757 -0.27
118.065 C8H8N+ 1 118.0651 -0.85
120.0808 C8H10N+ 1 120.0808 0.45
126.0914 C7H12NO+ 1 126.0913 0.78
128.0703 C6H10NO2+ 1 128.0706 -2.02
136.0757 C8H10NO+ 1 136.0757 0.15
137.0835 C8H11NO+ 1 137.0835 -0.07
138.0913 C8H12NO+ 1 138.0913 -0.07
140.0704 C7H10NO2+ 1 140.0706 -1.22
154.0863 C8H12NO2+ 1 154.0863 0.26
155.0941 C8H13NO2+ 1 155.0941 0.25
172.0969 C8H14NO3+ 1 172.0968 0.23
226.1439 C12H20NO3+ 1 226.1438 0.43
316.1755 C15H26NO6+ 1 316.1755 0.12
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
55.0542 1242.7 3
67.0541 1756.3 5
68.0494 4325 13
73.0648 4617.3 14
79.0542 1891.3 5
80.0495 7066.3 21
81.0571 1114.9 3
81.0699 3418.1 10
82.0413 9003.7 27
82.0651 6465.7 19
83.0492 11482.6 35
93.0573 49874.6 154
94.0651 48870.9 151
95.073 3734.5 11
96.0447 1563.3 4
98.06 8318.5 25
100.0758 1662.8 5
102.055 3358.6 10
106.0652 4018 12
108.0808 12767.1 39
109.0649 4331.4 13
109.0887 2574.4 7
110.0601 5670 17
111.0679 27638.6 85
112.0757 12503.2 38
118.065 2759.6 8
120.0808 2260.4 6
126.0914 3161.2 9
128.0703 2091.9 6
136.0757 44003.2 136
137.0835 14921.8 46
138.0913 176928.7 547
140.0704 2061.6 6
154.0863 27071.3 83
155.0941 48682.6 150
172.0969 322982.5 999
226.1439 6147.1 19
316.1755 70619.8 218
//