ACCESSION: MSBNK-NaToxAq-NA001493
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 90%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 217.0494
MS$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$SPLASH: splash10-0btc-4900000000-0b9636372ea7a257f762
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.77
  69.0699 C5H9+ 1 69.0699 -0.02
  70.0652 C4H8N+ 1 70.0651 0.46
  77.0387 C6H5+ 1 77.0386 1.15
  79.0543 C6H7+ 1 79.0542 1.25
  81.07 C6H9+ 1 81.0699 1.24
  91.0544 C7H7+ 1 91.0542 1.36
  93.07 C7H9+ 1 93.0699 1.14
  94.0651 C6H8N+ 1 94.0651 0.02
  95.0857 C7H11+ 1 95.0855 1.41
  96.0809 C6H10N+ 1 96.0808 1.08
  105.07 C8H9+ 1 105.0699 0.91
  107.0857 C8H11+ 1 107.0855 1.26
  108.0812 C7H10N+ 1 108.0808 4.33
  109.1013 C8H13+ 1 109.1012 1.4
  110.0968 C7H12N+ 1 110.0964 3.02
  117.0699 C9H9+ 1 117.0699 0.32
  119.0857 C9H11+ 1 119.0855 1.35
  121.1013 C9H13+ 1 121.1012 0.72
  122.0966 C8H12N+ 1 122.0964 1.37
  123.1163 C9H15+ 1 123.1168 -4.05
  124.1123 C8H14N+ 1 124.1121 1.47
  126.1279 C8H16N+ 1 126.1277 1.37
  129.0704 C10H9+ 1 129.0699 4.31
  131.0857 C10H11+ 1 131.0855 1.19
  133.1013 C10H13+ 1 133.1012 1.29
  135.1172 C10H15+ 1 135.1168 2.65
  143.0859 C11H11+ 1 143.0855 2.71
  144.0936 C11H12+ 1 144.0934 1.45
  145.1013 C11H13+ 1 145.1012 0.94
  147.117 C11H15+ 1 147.1168 1.31
  148.1121 C10H14N+ 1 148.1121 0.01
  150.128 C10H16N+ 1 150.1277 1.86
  157.1009 C12H13+ 1 157.1012 -1.48
  159.117 C12H15+ 1 159.1168 1.17
  161.1328 C12H17+ 1 161.1325 1.77
  164.1437 C11H18N+ 1 164.1434 2.22
  173.1331 C13H17+ 1 173.1325 3.79
  185.1332 C14H17+ 1 185.1325 4.06
  187.1482 C14H19+ 1 187.1481 0.58
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  67.0543 8595.2 135
  69.0699 2585.3 40
  70.0652 5357.7 84
  77.0387 2538.5 39
  79.0543 22149.2 348
  81.07 17862 281
  91.0544 26990.4 425
  93.07 26553.7 418
  94.0651 1476.6 23
  95.0857 15120.7 238
  96.0809 3061.8 48
  105.07 63435 999
  107.0857 19151.2 301
  108.0812 1822.6 28
  109.1013 5003.5 78
  110.0968 1406 22
  117.0699 5716 90
  119.0857 31952.3 503
  121.1013 3886.6 61
  122.0966 1604.7 25
  123.1163 1155.8 18
  124.1123 7470.7 117
  126.1279 7191 113
  129.0704 1776.9 27
  131.0857 9432.9 148
  133.1013 13742 216
  135.1172 2297.8 36
  143.0859 1885.7 29
  144.0936 1690.1 26
  145.1013 7682.2 120
  147.117 14593.9 229
  148.1121 2642.2 41
  150.128 6651.5 104
  157.1009 1996 31
  159.117 7403.1 116
  161.1328 46400.5 730
  164.1437 2995.9 47
  173.1331 2434.9 38
  185.1332 1483.4 23
  187.1482 1003.9 15
//