ACCESSION: MSBNK-NaToxAq-NA003121
RECORD_TITLE: Intermedine N-oxide; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-00du-3900000000-9a2a127cb3b7dfa38b1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.86
67.0541 C5H7+ 1 67.0542 -2.22
68.0494 C4H6N+ 1 68.0495 -1.46
73.0648 C4H9O+ 1 73.0648 0.07
80.0494 C5H6N+ 1 80.0495 -0.45
81.0697 C6H9+ 1 81.0699 -2.12
82.0413 C5H6O+ 1 82.0413 -0.26
82.0651 C5H8N+ 1 82.0651 -0.61
83.0491 C5H7O+ 1 83.0491 -0.67
84.0806 C5H10N+ 1 84.0808 -2.05
93.0573 C6H7N+ 1 93.0573 -0.3
94.0651 C6H8N+ 1 94.0651 -0.64
96.0805 C6H10N+ 1 96.0808 -3.19
98.06 C5H8NO+ 1 98.06 0.08
100.0755 C5H10NO+ 1 100.0757 -1.81
102.0549 C4H8NO2+ 1 102.055 -0.41
106.0651 C7H8N+ 1 106.0651 -0.41
108.0807 C7H10N+ 1 108.0808 -0.81
109.0646 C7H9O+ 1 109.0648 -2.08
110.06 C6H8NO+ 1 110.06 -0.5
111.0678 C6H9NO+ 1 111.0679 -0.69
112.0755 C6H10NO+ 1 112.0757 -1.42
118.0654 C8H8N+ 1 118.0651 2.25
120.0806 C8H10N+ 1 120.0808 -1.83
124.0757 C7H10NO+ 1 124.0757 0.41
126.0917 C7H12NO+ 1 126.0913 2.53
128.0705 C6H10NO2+ 1 128.0706 -1.19
136.0756 C8H10NO+ 1 136.0757 -0.63
137.0834 C8H11NO+ 1 137.0835 -0.85
138.0913 C8H12NO+ 1 138.0913 -0.63
140.0708 C7H10NO2+ 1 140.0706 1.72
154.0862 C8H12NO2+ 1 154.0863 -0.54
155.094 C8H13NO2+ 1 155.0941 -0.44
172.0968 C8H14NO3+ 1 172.0968 -0.3
226.1431 C12H20NO3+ 1 226.1438 -3.01
316.1747 C15H26NO6+ 1 316.1755 -2.39
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
55.0541 1569.9 8
67.0541 2449.3 13
68.0494 3464.7 19
73.0648 2706.5 15
80.0494 9942.1 55
81.0697 2741.9 15
82.0413 9884.3 55
82.0651 5841.4 32
83.0491 11499.9 64
84.0806 1232 6
93.0573 45068.6 252
94.0651 66375.6 371
96.0805 1844.3 10
98.06 4876.6 27
100.0755 1467.7 8
102.0549 4172.6 23
106.0651 5586.2 31
108.0807 8266 46
109.0646 2763.4 15
110.06 5012.5 28
111.0678 48516.4 271
112.0755 7299.2 40
118.0654 1800 10
120.0806 1055.2 5
124.0757 1971.2 11
126.0917 2309.8 12
128.0705 3725.7 20
136.0756 33448.2 187
137.0834 13355.2 74
138.0913 101885.7 570
140.0708 2363.9 13
154.0862 11392.5 63
155.094 26292.8 147
172.0968 178473.4 999
226.1431 1602.4 8
316.1747 6527.2 36
//
