ACCESSION: MSBNK-NaToxAq-NA001113
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.999 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0492
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: splash10-0002-0479000000-3f54b2d7ac27595d5d43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0695 C8H9+ 1 105.0699 -3.51
119.0856 C9H11+ 1 119.0855 0.44
121.1012 C9H13+ 1 121.1012 0.16
124.1121 C8H14N+ 1 124.1121 0.42
126.1278 C8H16N+ 1 126.1277 0.29
128.0624 C10H8+ 1 128.0621 2.63
129.0701 C10H9+ 1 129.0699 1.55
131.0855 C10H11+ 1 131.0855 -0.1
133.1012 C10H13+ 1 133.1012 0.38
135.1169 C10H15+ 1 135.1168 0.51
143.0859 C11H11+ 1 143.0855 2.27
144.093 C11H12+ 1 144.0934 -2.72
145.1013 C11H13+ 1 145.1012 0.56
147.1169 C11H15+ 1 147.1168 0.35
149.1327 C11H17+ 1 149.1325 1.46
151.1118 C10H15O+ 1 151.1117 0.07
157.1013 C12H13+ 1 157.1012 0.84
159.1169 C12H15+ 1 159.1168 0.65
161.1326 C12H17+ 1 161.1325 0.68
163.1118 C11H15O+ 1 163.1117 0.29
163.1481 C12H19+ 1 163.1481 0.14
171.1168 C13H15+ 1 171.1168 0.08
173.1326 C13H17+ 1 173.1325 0.73
175.1483 C13H19+ 1 175.1481 0.83
177.1268 C12H17O+ 1 177.1274 -3.23
185.1327 C14H17+ 1 185.1325 1.02
187.1482 C14H19+ 1 187.1481 0.61
189.1639 C14H21+ 1 189.1638 0.69
191.1432 C13H19O+ 1 191.143 0.97
199.1482 C15H19+ 1 199.1481 0.3
201.1639 C15H21+ 1 201.1638 0.68
213.1639 C16H21+ 1 213.1638 0.43
215.1795 C16H23+ 1 215.1794 0.42
226.1717 C17H22+ 1 226.1716 0.47
227.1795 C17H23+ 1 227.1794 0.46
255.2109 C19H27+ 1 255.2107 0.54
273.2213 C19H29O+ 1 273.2213 0.01
381.3156 C27H41O+ 1 381.3152 1.14
398.3419 C27H44NO+ 1 398.3417 0.35
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
105.0695 3778.9 1
119.0856 14395.5 6
121.1012 9758.7 4
124.1121 15316.5 6
126.1278 106475.3 44
128.0624 3700 1
129.0701 5879.8 2
131.0855 29231.6 12
133.1012 38714.7 16
135.1169 25669.3 10
143.0859 6458.9 2
144.093 5503 2
145.1013 84261.6 35
147.1169 103472 43
149.1327 16602.5 6
151.1118 11605.1 4
157.1013 10597.2 4
159.1169 95165.1 40
161.1326 270554 113
163.1118 39679.8 16
163.1481 4464.3 1
171.1168 17499.6 7
173.1326 122795 51
175.1483 15389.3 6
177.1268 5153.9 2
185.1327 46885.8 19
187.1482 32357.7 13
189.1639 6243.2 2
191.1432 5396.4 2
199.1482 73961.4 31
201.1639 8967.7 3
213.1639 54864.1 23
215.1795 30092.4 12
226.1717 2969.8 1
227.1795 38469.2 16
255.2109 1077699.4 453
273.2213 809488.9 340
381.3156 3354.8 1
398.3419 2372543.8 999
//
