ACCESSION: MSBNK-NaToxAq-NA000859
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 25%; 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 25 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.007 min
AC$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: splash10-00kb-0379700000-3bbeae2c9a017d8279d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
126.1278 C8H16N+ 1 126.1277 0.82
131.0856 C10H11+ 1 131.0855 0.81
133.1013 C10H13+ 1 133.1012 0.69
135.1169 C10H15+ 1 135.1168 0.35
145.1013 C11H13+ 1 145.1012 0.85
147.117 C11H15+ 1 147.1168 0.91
159.117 C12H15+ 1 159.1168 0.98
161.1326 C12H17+ 1 161.1325 0.81
163.1118 C11H15O+ 1 163.1117 0.41
173.1326 C13H17+ 1 173.1325 0.58
185.1326 C14H17+ 1 185.1325 0.89
187.1482 C14H19+ 1 187.1481 0.59
199.1482 C15H19+ 1 199.1481 0.54
213.164 C16H21+ 1 213.1638 0.95
215.1797 C16H23+ 1 215.1794 1.46
227.1797 C17H23+ 1 227.1794 1.3
255.211 C19H27+ 1 255.2107 1.13
273.2215 C19H29O+ 1 273.2213 0.6
398.3423 C27H44NO+ 1 398.3417 1.39
416.3526 C27H46NO2+ 1 416.3523 0.76
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
126.1278 49892.8 42
131.0856 19381.4 16
133.1013 16307.9 13
135.1169 11721.6 9
145.1013 38655.8 32
147.117 49144.7 41
159.117 32687.1 27
161.1326 111492.9 94
163.1118 18133.5 15
173.1326 54886.6 46
185.1326 22163 18
187.1482 15644.5 13
199.1482 33671.2 28
213.164 22981 19
215.1797 14181.2 11
227.1797 21145.8 17
255.211 523919.7 441
273.2215 415835.9 350
398.3423 1184602.4 999
416.3526 959444.5 809
//
