ACCESSION: MSBNK-NaToxAq-NA002132
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal)
AC$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$SPLASH: splash10-05ox-8900000000-b80b314c9425d039f21f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.11
  69.0698 C5H9+ 1 69.0699 -0.7
  70.0651 C4H8N+ 1 70.0651 -0.89
  77.0386 C6H5+ 1 77.0386 0.53
  79.0543 C6H7+ 1 79.0542 0.59
  80.0496 C5H6N+ 1 80.0495 1.22
  81.0699 C6H9+ 1 81.0699 0.08
  82.0651 C5H8N+ 1 82.0651 0.26
  91.0542 C7H7+ 1 91.0542 0.18
  93.0699 C7H9+ 1 93.0699 0.36
  94.0652 C6H8N+ 1 94.0651 0.63
  95.0491 C6H7O+ 1 95.0491 -0.13
  95.0729 C6H9N+ 1 95.073 -0.91
  95.0855 C7H11+ 1 95.0855 0.1
  96.0808 C6H10N+ 1 96.0808 0.61
  103.0544 C8H7+ 1 103.0542 2.06
  104.062 C8H8+ 1 104.0621 -0.53
  105.0699 C8H9+ 1 105.0699 0.01
  106.065 C7H8N+ 1 106.0651 -0.75
  107.0856 C8H11+ 1 107.0855 0.32
  108.0808 C7H10N+ 1 108.0808 0.42
  109.1012 C8H13+ 1 109.1012 0.47
  110.0963 C7H12N+ 1 110.0964 -0.82
  115.0543 C9H7+ 1 115.0542 0.45
  116.062 C9H8+ 1 116.0621 -0.09
  117.0699 C9H9+ 1 117.0699 0.36
  119.0856 C9H11+ 1 119.0855 0.28
  120.0811 C8H10N+ 1 120.0808 2.9
  121.1013 C9H13+ 1 121.1012 0.76
  122.0964 C8H12N+ 1 122.0964 -0.23
  124.1123 C8H14N+ 1 124.1121 1.41
  126.1278 C8H16N+ 1 126.1277 0.7
  128.0622 C10H8+ 1 128.0621 0.98
  129.07 C10H9+ 1 129.0699 0.6
  130.0777 C10H10+ 1 130.0777 0.11
  131.0856 C10H11+ 1 131.0855 0.45
  133.1012 C10H13+ 1 133.1012 0.54
  134.096 C9H12N+ 1 134.0964 -3.2
  136.1119 C9H14N+ 1 136.1121 -1.49
  142.0775 C11H10+ 1 142.0777 -1.53
  143.0856 C11H11+ 1 143.0855 0.18
  144.0937 C11H12+ 1 144.0934 2.6
  145.1011 C11H13+ 1 145.1012 -0.47
  147.1169 C11H15+ 1 147.1168 0.47
  148.1121 C10H14N+ 1 148.1121 0.17
  150.1277 C10H16N+ 1 150.1277 -0.24
  157.1015 C12H13+ 1 157.1012 2.26
  161.1324 C12H17+ 1 161.1325 -0.33
  162.1278 C11H16N+ 1 162.1277 0.45
  164.1434 C11H18N+ 1 164.1434 0.17
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  67.0542 15707.1 192
  69.0698 4387.9 53
  70.0651 5088.1 62
  77.0386 14095.7 172
  79.0543 39110.8 478
  80.0496 2660 32
  81.0699 24137.6 295
  82.0651 4268.1 52
  91.0542 65989.3 806
  93.0699 32017.6 391
  94.0652 6244.1 76
  95.0491 2777.6 33
  95.0729 2469.7 30
  95.0855 12695.2 155
  96.0808 4600.1 56
  103.0544 4100 50
  104.062 1644.1 20
  105.0699 81725.6 999
  106.065 1302.1 15
  107.0856 11362.8 138
  108.0808 6895.1 84
  109.1012 2570.4 31
  110.0963 3428.4 41
  115.0543 2441.6 29
  116.062 1687 20
  117.0699 12994 158
  119.0856 37673.1 460
  120.0811 2024.7 24
  121.1013 1171.5 14
  122.0964 2442.3 29
  124.1123 4159.8 50
  126.1278 1476.1 18
  128.0622 2249.8 27
  129.07 6026.9 73
  130.0777 3051.1 37
  131.0856 9704.4 118
  133.1012 7570.7 92
  134.096 1925.4 23
  136.1119 2534.8 30
  142.0775 2204.8 26
  143.0856 3144 38
  144.0937 2620 32
  145.1011 4164.8 50
  147.1169 3166 38
  148.1121 2941.4 35
  150.1277 6094.5 74
  157.1015 2497.2 30
  161.1324 5470.8 66
  162.1278 2770 33
  164.1434 2099.2 25
//