ACCESSION: MSBNK-NaToxAq-NA001623
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 95%; 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 95 % (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: splash10-0aou-5900000000-bd2c5e7313261a4430ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -3.31
67.0542 C5H7+ 1 67.0542 -0.28
68.0495 C4H6N+ 1 68.0495 0.21
69.0699 C5H9+ 1 69.0699 -0.17
70.0651 C4H8N+ 1 70.0651 -0.03
77.0386 C6H5+ 1 77.0386 -0.26
79.0542 C6H7+ 1 79.0542 0.25
80.0495 C5H6N+ 1 80.0495 0.04
81.0699 C6H9+ 1 81.0699 0.24
82.0651 C5H8N+ 1 82.0651 -0.34
83.0857 C6H11+ 1 83.0855 2.05
84.0808 C5H10N+ 1 84.0808 0.27
91.0542 C7H7+ 1 91.0542 -0.02
93.0699 C7H9+ 1 93.0699 0.22
94.0651 C6H8N+ 1 94.0651 -0.27
95.073 C6H9N+ 1 95.073 0.74
95.0855 C7H11+ 1 95.0855 -0.01
96.0808 C6H10N+ 1 96.0808 0.15
98.0965 C6H12N+ 1 98.0964 1.07
105.0699 C8H9+ 1 105.0699 -0.24
107.0855 C8H11+ 1 107.0855 -0.23
108.0809 C7H10N+ 1 108.0808 0.72
109.0885 C7H11N+ 1 109.0886 -0.89
109.1012 C8H13+ 1 109.1012 0.06
110.0963 C7H12N+ 1 110.0964 -1.02
117.0699 C9H9+ 1 117.0699 0.15
119.0855 C9H11+ 1 119.0855 0.08
121.1013 C9H13+ 1 121.1012 0.77
122.0965 C8H12N+ 1 122.0964 0.41
123.1168 C9H15+ 1 123.1168 0
124.112 C8H14N+ 1 124.1121 -0.41
126.1277 C8H16N+ 1 126.1277 -0.12
128.0622 C10H8+ 1 128.0621 1.43
129.0698 C10H9+ 1 129.0699 -0.83
130.0779 C10H10+ 1 130.0777 1.4
131.0855 C10H11+ 1 131.0855 -0.24
133.1012 C10H13+ 1 133.1012 0.11
135.1166 C10H15+ 1 135.1168 -1.92
136.1117 C9H14N+ 1 136.1121 -3.12
138.1277 C9H16N+ 1 138.1277 -0.43
143.0855 C11H11+ 1 143.0855 -0.18
144.0931 C11H12+ 1 144.0934 -1.87
145.1012 C11H13+ 1 145.1012 0.15
147.1168 C11H15+ 1 147.1168 -0.25
148.1119 C10H14N+ 1 148.1121 -1.16
149.1326 C11H17+ 1 149.1325 0.87
150.1278 C10H16N+ 1 150.1277 0.37
157.1014 C12H13+ 1 157.1012 1.21
159.1169 C12H15+ 1 159.1168 0.53
161.1325 C12H17+ 1 161.1325 0.25
162.128 C11H16N+ 1 162.1277 1.58
164.1433 C11H18N+ 1 164.1434 -0.21
171.1169 C13H15+ 1 171.1168 0.39
173.1322 C13H17+ 1 173.1325 -1.37
176.1434 C12H18N+ 1 176.1434 -0.03
185.133 C14H17+ 1 185.1325 2.8
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
55.054 1778.2 11
67.0542 24327.3 161
68.0495 1541.4 10
69.0699 6069 40
70.0651 10718.3 71
77.0386 10110.7 67
79.0542 57218.8 380
80.0495 3555.6 23
81.0699 43820.1 291
82.0651 4765.9 31
83.0857 1372.6 9
84.0808 2185.4 14
91.0542 72532.9 482
93.0699 65309.8 434
94.0651 5987.7 39
95.073 2823.7 18
95.0855 41754.1 277
96.0808 5743.5 38
98.0965 3012.9 20
105.0699 150267.4 999
107.0855 40291.7 267
108.0809 6207.7 41
109.0885 2495.5 16
109.1012 9897.9 65
110.0963 3795.2 25
117.0699 15741.4 104
119.0855 73731 490
121.1013 6824.9 45
122.0965 3898 25
123.1168 1141 7
124.112 15965.2 106
126.1277 11528.9 76
128.0622 987.4 6
129.0698 4536.3 30
130.0779 3271.4 21
131.0855 18835.5 125
133.1012 22884.4 152
135.1166 4170.8 27
136.1117 3415 22
138.1277 1588.8 10
143.0855 5783.9 38
144.0931 4569.7 30
145.1012 18941 125
147.1168 22266.6 148
148.1119 4957.5 32
149.1326 3066.4 20
150.1278 16069.4 106
157.1014 4579.2 30
159.1169 12658.1 84
161.1325 65568.8 435
162.128 3080.3 20
164.1433 6700.6 44
171.1169 2247 14
173.1322 3452.4 22
176.1434 1323.1 8
185.133 1447.6 9
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