ACCESSION: MSBNK-NaToxAq-NA001744
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 20
CH$NAME: Tomatidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H45NO2
CH$EXACT_MASS: 415.3450
CH$SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1
CH$IUPAC: InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
CH$LINK: INCHIKEY
XYNPYHXGMWJBLV-VXPJTDKGSA-N
CH$LINK: PUBCHEM
CID:65576
CH$LINK: COMPTOX
DTXSID0037102
AC$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 100 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.053 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0493
MS$FOCUSED_ION: PRECURSOR_M/Z 416.3523
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-0aou-6900000000-b296e8ba97b43b5d1caf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.66
65.0385 C5H5+ 1 65.0386 -0.74
67.0542 C5H7+ 1 67.0542 -0.71
69.0698 C5H9+ 1 69.0699 -0.48
70.0651 C4H8N+ 1 70.0651 -0.44
77.0386 C6H5+ 1 77.0386 -0.22
79.0542 C6H7+ 1 79.0542 0.09
80.0494 C5H6N+ 1 80.0495 -0.69
81.0699 C6H9+ 1 81.0699 -0.2
82.0651 C5H8N+ 1 82.0651 0.24
91.0542 C7H7+ 1 91.0542 -0.28
93.0699 C7H9+ 1 93.0699 -0.13
94.0651 C6H8N+ 1 94.0651 -0.12
95.0491 C6H7O+ 1 95.0491 -0.52
95.073 C6H9N+ 1 95.073 0.3
95.0855 C7H11+ 1 95.0855 -0.29
96.0807 C6H10N+ 1 96.0808 -0.8
103.0543 C8H7+ 1 103.0542 0.65
105.0698 C8H9+ 1 105.0699 -0.5
107.0855 C8H11+ 1 107.0855 -0.37
108.0807 C7H10N+ 1 108.0808 -0.61
109.0884 C7H11N+ 1 109.0886 -1.43
109.1011 C8H13+ 1 109.1012 -0.26
110.0964 C7H12N+ 1 110.0964 -0.23
115.0541 C9H7+ 1 115.0542 -0.78
116.0625 C9H8+ 1 116.0621 3.7
117.0699 C9H9+ 1 117.0699 0.16
119.0855 C9H11+ 1 119.0855 -0.21
121.1012 C9H13+ 1 121.1012 0
122.0964 C8H12N+ 1 122.0964 0.15
124.1121 C8H14N+ 1 124.1121 -0.16
126.1276 C8H16N+ 1 126.1277 -0.95
129.0699 C10H9+ 1 129.0699 -0.03
130.0779 C10H10+ 1 130.0777 1.62
131.0855 C10H11+ 1 131.0855 -0.26
133.1012 C10H13+ 1 133.1012 -0.02
134.0965 C9H12N+ 1 134.0964 0.81
135.1168 C10H15+ 1 135.1168 -0.46
136.112 C9H14N+ 1 136.1121 -0.21
142.078 C11H10+ 1 142.0777 2.31
143.0855 C11H11+ 1 143.0855 -0.48
144.0933 C11H12+ 1 144.0934 -0.47
145.1012 C11H13+ 1 145.1012 -0.14
147.1168 C11H15+ 1 147.1168 -0.3
148.1121 C10H14N+ 1 148.1121 0.45
149.1323 C11H17+ 1 149.1325 -0.89
150.1278 C10H16N+ 1 150.1277 0.35
157.1013 C12H13+ 1 157.1012 0.66
159.1168 C12H15+ 1 159.1168 -0.01
161.1325 C12H17+ 1 161.1325 0.26
162.1276 C11H16N+ 1 162.1277 -0.57
164.1434 C11H18N+ 1 164.1434 -0.04
171.1168 C13H15+ 1 171.1168 0.07
173.1321 C13H17+ 1 173.1325 -2.4
185.1319 C14H17+ 1 185.1325 -2.97
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
55.0541 1558.6 9
65.0385 2061.1 12
67.0542 29114.4 177
69.0698 7714.8 47
70.0651 11639.5 71
77.0386 13047.2 79
79.0542 65946.7 402
80.0494 2816.7 17
81.0699 49911.3 304
82.0651 5731.8 35
91.0542 84374.4 515
93.0699 71553.7 437
94.0651 7208 44
95.0491 3531.8 21
95.073 5390 32
95.0855 37984.1 232
96.0807 6365 38
103.0543 1661.2 10
105.0698 163500.8 999
107.0855 36748.9 224
108.0807 8671.1 52
109.0884 2014.2 12
109.1011 7023.3 42
110.0964 6217.6 37
115.0541 1796.2 10
116.0625 1357.7 8
117.0699 19923.2 121
119.0855 78531.5 479
121.1012 6655.2 40
122.0964 5493.3 33
124.1121 15223.6 93
126.1276 8579.9 52
129.0699 5443.4 33
130.0779 3919.8 23
131.0855 20575.2 125
133.1012 21335.4 130
134.0965 3172.6 19
135.1168 3268.4 19
136.112 2984.2 18
142.078 2145.3 13
143.0855 5263.5 32
144.0933 4058.1 24
145.1012 14831.8 90
147.1168 17294.7 105
148.1121 8719.5 53
149.1323 1909.9 11
150.1278 15730.2 96
157.1013 4236.3 25
159.1168 10830 66
161.1325 45893.8 280
162.1276 4154.8 25
164.1434 6153 37
171.1168 2572 15
173.1321 1561 9
185.1319 1283.1 7
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