ACCESSION: MSBNK-NaToxAq-NA001489
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 70%; 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.056 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0494
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: splash10-08fr-2900000000-e26bc51894d07040e36e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.37
69.0699 C5H9+ 1 69.0699 0.75
70.0651 C4H8N+ 1 70.0651 0.02
77.0387 C6H5+ 1 77.0386 1.05
79.0543 C6H7+ 1 79.0542 0.39
81.0699 C6H9+ 1 81.0699 0.3
82.0652 C5H8N+ 1 82.0651 0.85
83.0856 C6H11+ 1 83.0855 1.32
91.0543 C7H7+ 1 91.0542 0.36
93.0699 C7H9+ 1 93.0699 0.49
94.0653 C6H8N+ 1 94.0651 2.13
95.0856 C7H11+ 1 95.0855 0.36
96.0808 C6H10N+ 1 96.0808 0.05
97.0649 C6H9O+ 1 97.0648 1.18
98.0964 C6H12N+ 1 98.0964 -0.53
105.0699 C8H9+ 1 105.0699 0.11
107.0856 C8H11+ 1 107.0855 0.27
109.1012 C8H13+ 1 109.1012 0.14
117.0699 C9H9+ 1 117.0699 -0.07
119.0856 C9H11+ 1 119.0855 0.58
121.1012 C9H13+ 1 121.1012 0.47
122.0965 C8H12N+ 1 122.0964 0.93
123.117 C9H15+ 1 123.1168 1.59
124.1121 C8H14N+ 1 124.1121 0.49
125.1197 C8H15N+ 1 125.1199 -1.96
126.1278 C8H16N+ 1 126.1277 0.4
131.0856 C10H11+ 1 131.0855 0.73
133.1012 C10H13+ 1 133.1012 0.49
135.1168 C10H15+ 1 135.1168 0.16
136.1123 C9H14N+ 1 136.1121 1.65
138.1278 C9H16N+ 1 138.1277 0.52
143.0856 C11H11+ 1 143.0855 0.26
145.1013 C11H13+ 1 145.1012 0.63
147.1169 C11H15+ 1 147.1168 0.69
148.1122 C10H14N+ 1 148.1121 1.04
149.1326 C11H17+ 1 149.1325 0.82
150.1278 C10H16N+ 1 150.1277 0.43
151.112 C10H15O+ 1 151.1117 1.68
157.1015 C12H13+ 1 157.1012 2.31
159.117 C12H15+ 1 159.1168 1.07
161.1326 C12H17+ 1 161.1325 0.91
163.1119 C11H15O+ 1 163.1117 1.06
163.1482 C12H19+ 1 163.1481 0.16
164.1435 C11H18N+ 1 164.1434 0.45
171.1172 C13H15+ 1 171.1168 2.05
173.1327 C13H17+ 1 173.1325 1.41
175.1481 C13H19+ 1 175.1481 -0.08
185.1325 C14H17+ 1 185.1325 0.02
187.1483 C14H19+ 1 187.1481 0.82
199.1481 C15H19+ 1 199.1481 -0.34
201.1638 C15H21+ 1 201.1638 -0.12
213.1641 C16H21+ 1 213.1638 1.3
215.1793 C16H23+ 1 215.1794 -0.64
227.1804 C17H23+ 1 227.1794 4.16
255.2109 C19H27+ 1 255.2107 0.62
398.3418 C27H44NO+ 1 398.3417 0.05
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
67.0542 12491.4 38
69.0699 4991.5 15
70.0651 14436.4 44
77.0387 2541.9 7
79.0543 35415.3 108
81.0699 30711.4 93
82.0652 1738.8 5
83.0856 2096.7 6
91.0543 26218.1 80
93.0699 41547.8 127
94.0653 2079.9 6
95.0856 42423.9 129
96.0808 4586.2 14
97.0649 1444.1 4
98.0964 4284.5 13
105.0699 72225.6 220
107.0856 53190.2 162
109.1012 19133.6 58
117.0699 8207.5 25
119.0856 40159.5 122
121.1012 21188.2 64
122.0965 2607.8 7
123.117 4581.6 14
124.1121 38814.2 118
125.1197 2704.5 8
126.1278 47578.9 145
131.0856 14968.6 45
133.1012 31096.8 95
135.1168 20997.3 64
136.1123 2496.4 7
138.1278 2247.5 6
143.0856 2088.8 6
145.1013 28664.4 87
147.1169 80934.8 247
148.1122 1761.6 5
149.1326 16355.7 50
150.1278 8435 25
151.112 2147.7 6
157.1015 3743.4 11
159.117 42780 130
161.1326 326701.8 999
163.1119 3902.9 11
163.1482 1266.9 3
164.1435 11881.1 36
171.1172 3795.8 11
173.1327 17963.8 54
175.1481 2793.4 8
185.1325 4463.1 13
187.1483 4173.1 12
199.1481 10424.2 31
201.1638 1673.1 5
213.1641 3985.9 12
215.1793 1385.4 4
227.1804 1188.7 3
255.2109 12229.1 37
398.3418 2054.5 6
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