ACCESSION: MSBNK-NaToxAq-NA001637
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 85%; 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 85 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.008 min
AC$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: splash10-0btd-3900000000-066ee57439789cd9af45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.51
67.0542 C5H7+ 1 67.0542 -0.62
69.0699 C5H9+ 1 69.0699 0.05
70.0651 C4H8N+ 1 70.0651 -0.25
77.0385 C6H5+ 1 77.0386 -0.65
79.0542 C6H7+ 1 79.0542 0.06
80.0494 C5H6N+ 1 80.0495 -1
81.0699 C6H9+ 1 81.0699 0.05
82.0651 C5H8N+ 1 82.0651 -0.25
83.0857 C6H11+ 1 83.0855 2.05
84.0808 C5H10N+ 1 84.0808 0.09
91.0542 C7H7+ 1 91.0542 -0.35
93.0699 C7H9+ 1 93.0699 0.05
94.0652 C6H8N+ 1 94.0651 1.27
95.0729 C6H9N+ 1 95.073 -0.38
95.0855 C7H11+ 1 95.0855 -0.01
96.0808 C6H10N+ 1 96.0808 -0.17
98.0965 C6H12N+ 1 98.0964 0.44
105.0698 C8H9+ 1 105.0699 -0.39
107.0855 C8H11+ 1 107.0855 -0.37
108.0807 C7H10N+ 1 108.0808 -0.34
109.0884 C7H11N+ 1 109.0886 -1.87
109.1011 C8H13+ 1 109.1012 -0.5
110.0963 C7H12N+ 1 110.0964 -1.37
117.0698 C9H9+ 1 117.0699 -0.44
119.0855 C9H11+ 1 119.0855 -0.31
121.1012 C9H13+ 1 121.1012 -0.11
122.0963 C8H12N+ 1 122.0964 -0.84
123.1167 C9H15+ 1 123.1168 -1.11
124.112 C8H14N+ 1 124.1121 -0.29
125.12 C8H15N+ 1 125.1199 0.98
126.1277 C8H16N+ 1 126.1277 -0.3
129.0698 C10H9+ 1 129.0699 -0.59
131.0855 C10H11+ 1 131.0855 -0.12
133.1011 C10H13+ 1 133.1012 -0.23
135.1167 C10H15+ 1 135.1168 -0.68
136.112 C9H14N+ 1 136.1121 -0.54
138.1277 C9H16N+ 1 138.1277 -0.43
143.0856 C11H11+ 1 143.0855 0.25
144.0932 C11H12+ 1 144.0934 -1.02
145.1011 C11H13+ 1 145.1012 -0.27
147.1168 C11H15+ 1 147.1168 -0.25
148.1118 C10H14N+ 1 148.1121 -1.67
149.1325 C11H17+ 1 149.1325 -0.05
150.1278 C10H16N+ 1 150.1277 0.16
157.1012 C12H13+ 1 157.1012 0.44
159.1168 C12H15+ 1 159.1168 -0.14
161.1325 C12H17+ 1 161.1325 0.06
162.1277 C11H16N+ 1 162.1277 -0.02
164.1433 C11H18N+ 1 164.1434 -0.21
171.117 C13H15+ 1 171.1168 1.19
173.1326 C13H17+ 1 173.1325 0.48
175.1485 C13H19+ 1 175.1481 1.87
176.1432 C12H18N+ 1 176.1434 -1.25
185.1324 C14H17+ 1 185.1325 -0.16
187.148 C14H19+ 1 187.1481 -0.42
199.1479 C15H19+ 1 199.1481 -1.02
213.164 C16H21+ 1 213.1638 0.94
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
55.0541 1754.6 8
67.0542 28713.4 141
69.0699 7917.7 38
70.0651 14623.1 72
77.0385 7545.1 37
79.0542 68373.9 336
80.0494 2228.7 10
81.0699 57296.8 282
82.0651 4186.3 20
83.0857 2211.3 10
84.0808 3904.5 19
91.0542 72565.7 357
93.0699 85995.3 423
94.0652 4196 20
95.0729 3357.1 16
95.0855 64985.2 320
96.0808 8536.1 42
98.0965 5548.2 27
105.0698 177194.2 872
107.0855 67889.6 334
108.0807 6064.4 29
109.0884 3767.6 18
109.1011 19983.8 98
110.0963 4349.9 21
117.0698 16938.2 83
119.0855 98830 486
121.1012 15932.5 78
122.0963 7263.5 35
123.1167 2136.1 10
124.112 31513.8 155
125.12 4285.9 21
126.1277 29342 144
129.0698 3286.8 16
131.0855 28662.4 141
133.1011 42358.3 208
135.1167 9988 49
136.112 3214.7 15
138.1277 3590.5 17
143.0856 7241.1 35
144.0932 4675.3 23
145.1011 32102.2 158
147.1168 62432.9 307
148.1118 5437.9 26
149.1325 9133.5 44
150.1278 16786 82
157.1012 6781.6 33
159.1168 34066.5 167
161.1325 202852.6 999
162.1277 4333 21
164.1433 13690.7 67
171.117 6091.2 29
173.1326 9871.7 48
175.1485 1359.6 6
176.1432 1446.5 7
185.1324 5075.9 24
187.148 2592.1 12
199.1479 6475.4 31
213.164 1764.5 8
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