ACCESSION: MSBNK-NaToxAq-NA000986
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.058 min
AC$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: splash10-0002-0369000000-2ec148f4335c4f618386
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0856 C9H11+ 1 119.0855 0.49
121.1011 C9H13+ 1 121.1012 -0.79
124.1121 C8H14N+ 1 124.1121 -0.16
126.1278 C8H16N+ 1 126.1277 0.86
131.0856 C10H11+ 1 131.0855 0.78
133.1013 C10H13+ 1 133.1012 1.1
135.1169 C10H15+ 1 135.1168 0.27
143.0853 C11H11+ 1 143.0855 -1.44
145.1013 C11H13+ 1 145.1012 0.95
147.117 C11H15+ 1 147.1168 0.88
149.1327 C11H17+ 1 149.1325 1.42
151.112 C10H15O+ 1 151.1117 1.61
157.1014 C12H13+ 1 157.1012 1.63
159.117 C12H15+ 1 159.1168 0.88
161.1326 C12H17+ 1 161.1325 0.91
163.1118 C11H15O+ 1 163.1117 0.53
171.1174 C13H15+ 1 171.1168 3.21
173.1326 C13H17+ 1 173.1325 0.88
175.1481 C13H19+ 1 175.1481 -0.01
185.1327 C14H17+ 1 185.1325 1.32
187.1483 C14H19+ 1 187.1481 1.08
189.1641 C14H21+ 1 189.1638 1.57
199.1482 C15H19+ 1 199.1481 0.15
213.1641 C16H21+ 1 213.1638 1.67
215.1797 C16H23+ 1 215.1794 1.4
227.1798 C17H23+ 1 227.1794 1.75
255.2111 C19H27+ 1 255.2107 1.33
273.2215 C19H29O+ 1 273.2213 0.89
398.3423 C27H44NO+ 1 398.3417 1.45
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
119.0856 3476.3 3
121.1011 1817.2 1
124.1121 4663.4 5
126.1278 34163.2 37
131.0856 7666.3 8
133.1013 10011.3 10
135.1169 7974.7 8
143.0853 1736 1
145.1013 28426.1 31
147.117 31440.1 34
149.1327 4517.9 4
151.112 3959.1 4
157.1014 2246.3 2
159.117 36684.1 40
161.1326 83140.8 90
163.1118 12472.4 13
171.1174 5803.2 6
173.1326 33030.6 36
175.1481 5086.8 5
185.1327 13189.8 14
187.1483 9346.9 10
189.1641 2260.9 2
199.1482 20641.2 22
213.1641 16659.4 18
215.1797 8934.1 9
227.1798 11058.3 12
255.2111 360983.4 394
273.2215 299170.9 326
398.3423 914425.4 999
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