ACCESSION: MSBNK-NaToxAq-NA003122
RECORD_TITLE: Intermedine N-oxide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-00du-4900000000-38808b823cca724ccfcc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.24
68.0495 C4H6N+ 1 68.0495 -0.23
79.0544 C6H7+ 1 79.0542 2.24
80.0495 C5H6N+ 1 80.0495 -0.16
81.0573 C5H7N+ 1 81.0573 -0.39
81.0699 C6H9+ 1 81.0699 0.42
82.0413 C5H6O+ 1 82.0413 0.02
82.065 C5H8N+ 1 82.0651 -1.17
83.0492 C5H7O+ 1 83.0491 0.25
84.0805 C5H10N+ 1 84.0808 -3.22
93.0573 C6H7N+ 1 93.0573 -0.22
94.0651 C6H8N+ 1 94.0651 -0.4
95.0732 C6H9N+ 1 95.073 2.24
96.0445 C5H6NO+ 1 96.0444 1.27
96.0807 C6H10N+ 1 96.0808 -0.73
98.0601 C5H8NO+ 1 98.06 0.39
100.076 C5H10NO+ 1 100.0757 2.76
102.0549 C4H8NO2+ 1 102.055 -1.01
106.0651 C7H8N+ 1 106.0651 -0.05
108.0807 C7H10N+ 1 108.0808 -0.25
109.0649 C7H9O+ 1 109.0648 0.79
109.0887 C7H11N+ 1 109.0886 0.53
110.0598 C6H8NO+ 1 110.06 -1.75
111.0678 C6H9NO+ 1 111.0679 -0.35
112.0756 C6H10NO+ 1 112.0757 -0.61
124.0753 C7H10NO+ 1 124.0757 -3.28
126.0911 C7H12NO+ 1 126.0913 -2.07
128.0706 C6H10NO2+ 1 128.0706 0.12
136.0756 C8H10NO+ 1 136.0757 -0.41
137.0836 C8H11NO+ 1 137.0835 0.38
138.0913 C8H12NO+ 1 138.0913 -0.29
140.0704 C7H10NO2+ 1 140.0706 -1.22
154.0862 C8H12NO2+ 1 154.0863 -0.14
155.0941 C8H13NO2+ 1 155.0941 0.25
172.0968 C8H14NO3+ 1 172.0968 -0.12
316.1768 C15H26NO6+ 1 316.1755 4.17
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
67.054 1604.5 13
68.0495 4640.7 38
79.0544 1693.2 13
80.0495 12309.3 100
81.0573 1527.8 12
81.0699 1548.8 12
82.0413 6706.1 54
82.065 6243.1 51
83.0492 9942.4 81
84.0805 1326.3 10
93.0573 45643.7 374
94.0651 73158 599
95.0732 1832.4 15
96.0445 2242.8 18
96.0807 1922.7 15
98.0601 4078 33
100.076 1147.3 9
102.0549 4360.2 35
106.0651 7767.3 63
108.0807 7642.9 62
109.0649 1689.2 13
109.0887 1203.3 9
110.0598 5467.8 44
111.0678 57854 474
112.0756 5424.9 44
124.0753 2769.3 22
126.0911 2679.4 21
128.0706 3500.4 28
136.0756 26135.6 214
137.0836 8593.9 70
138.0913 70710.6 579
140.0704 1920.3 15
154.0862 8009.9 65
155.0941 18831.3 154
172.0968 121852.7 999
316.1768 1545 12
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