ACCESSION: MSBNK-NaToxAq-NA001872
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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 217.0493
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: splash10-0002-0589000000-3ef4991758440ce7a589
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0699 C8H9+ 1 105.0699 -0.21
119.0856 C9H11+ 1 119.0855 0.66
121.1011 C9H13+ 1 121.1012 -0.37
124.1122 C8H14N+ 1 124.1121 0.61
126.1278 C8H16N+ 1 126.1277 0.39
128.0624 C10H8+ 1 128.0621 2.76
129.0697 C10H9+ 1 129.0699 -1.29
131.0856 C10H11+ 1 131.0855 0.68
133.1013 C10H13+ 1 133.1012 0.65
135.1169 C10H15+ 1 135.1168 0.52
143.0855 C11H11+ 1 143.0855 -0.14
145.1013 C11H13+ 1 145.1012 0.58
147.1169 C11H15+ 1 147.1168 0.26
149.1324 C11H17+ 1 149.1325 -0.56
151.1122 C10H15O+ 1 151.1117 2.83
157.1015 C12H13+ 1 157.1012 1.97
159.1169 C12H15+ 1 159.1168 0.33
161.1325 C12H17+ 1 161.1325 0.43
163.1118 C11H15O+ 1 163.1117 0.2
164.1429 C11H18N+ 1 164.1434 -2.9
171.117 C13H15+ 1 171.1168 1.24
173.1325 C13H17+ 1 173.1325 0.35
175.1482 C13H19+ 1 175.1481 0.7
185.1325 C14H17+ 1 185.1325 -0.03
187.1482 C14H19+ 1 187.1481 0.54
189.1633 C14H21+ 1 189.1638 -2.62
191.1431 C13H19O+ 1 191.143 0.48
199.1481 C15H19+ 1 199.1481 -0.07
213.1638 C16H21+ 1 213.1638 0.07
215.1796 C16H23+ 1 215.1794 0.69
227.1795 C17H23+ 1 227.1794 0.42
255.2108 C19H27+ 1 255.2107 0.24
273.2212 C19H29O+ 1 273.2213 -0.3
398.3417 C27H44NO+ 1 398.3417 -0.03
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
105.0699 1747.9 2
119.0856 3689.9 4
121.1011 3217 4
124.1122 4829.7 6
126.1278 34475.2 45
128.0624 1421.4 1
129.0697 2504.1 3
131.0856 9747.9 12
133.1013 12133.1 15
135.1169 8284.9 10
143.0855 3124.6 4
145.1013 33127.9 43
147.1169 42072.2 55
149.1324 5761.2 7
151.1122 4270.9 5
157.1015 3963.9 5
159.1169 44999.1 59
161.1325 132144.7 173
163.1118 13948.2 18
164.1429 1184.2 1
171.117 6730.5 8
173.1325 43664.1 57
175.1482 5505.5 7
185.1325 18342.5 24
187.1482 11691.3 15
189.1633 1788 2
191.1431 1285.1 1
199.1481 26126 34
213.1638 19489.9 25
215.1796 9410 12
227.1795 15499.7 20
255.2108 377907.8 496
273.2212 267794.8 352
398.3417 759878.7 999
//
