ACCESSION: MSBNK-NaToxAq-NA000984
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 20%; 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 20 % (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: splash10-014i-0123900000-d30e524b6b13e829c7b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0857 C9H11+ 1 119.0855 1.06
124.1122 C8H14N+ 1 124.1121 1.25
126.1278 C8H16N+ 1 126.1277 0.74
131.0856 C10H11+ 1 131.0855 0.9
133.1013 C10H13+ 1 133.1012 0.64
135.117 C10H15+ 1 135.1168 1.06
145.1013 C11H13+ 1 145.1012 0.64
147.1169 C11H15+ 1 147.1168 0.57
149.1328 C11H17+ 1 149.1325 2.24
151.1118 C10H15O+ 1 151.1117 0.6
157.1017 C12H13+ 1 157.1012 3.38
159.1169 C12H15+ 1 159.1168 0.5
161.1326 C12H17+ 1 161.1325 0.72
163.1118 C11H15O+ 1 163.1117 0.34
171.1171 C13H15+ 1 171.1168 1.88
173.1326 C13H17+ 1 173.1325 0.71
175.148 C13H19+ 1 175.1481 -0.44
185.1326 C14H17+ 1 185.1325 0.67
187.1483 C14H19+ 1 187.1481 0.92
189.1642 C14H21+ 1 189.1638 2.46
199.1482 C15H19+ 1 199.1481 0.61
213.164 C16H21+ 1 213.1638 1.1
215.1798 C16H23+ 1 215.1794 1.68
227.1798 C17H23+ 1 227.1794 1.82
255.211 C19H27+ 1 255.2107 1.21
273.2215 C19H29O+ 1 273.2213 0.78
398.3424 C27H44NO+ 1 398.3417 1.6
416.3526 C27H46NO2+ 1 416.3523 0.75
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
119.0857 2640.3 1
124.1122 3009.6 1
126.1278 27418.7 17
131.0856 6535.2 4
133.1013 6006.9 3
135.117 5436.7 3
145.1013 16855.8 10
147.1169 22548.1 14
149.1328 3925.9 2
151.1118 2639.1 1
157.1017 1630.4 1
159.1169 15329.5 9
161.1326 49128 30
163.1118 7802 4
171.1171 2377 1
173.1326 24111 15
175.148 3046.5 1
185.1326 8703.2 5
187.1483 6505.7 4
189.1642 2107.5 1
199.1482 16659.9 10
213.164 11039.7 6
215.1798 6703 4
227.1798 9174.1 5
255.211 255235.6 159
273.2215 231370 144
398.3424 659390.9 413
416.3526 1594109.8 999
//
