ACCESSION: MSBNK-NaToxAq-NA001746
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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 10.053 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$SPLASH: splash10-0ar3-8900000000-1f92ff7178cb7a74ec00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.66
  67.0542 C5H7+ 1 67.0542 -0.37
  69.0698 C5H9+ 1 69.0699 -0.81
  70.0651 C4H8N+ 1 70.0651 -0.11
  77.0386 C6H5+ 1 77.0386 0.77
  79.0543 C6H7+ 1 79.0542 0.48
  80.0495 C5H6N+ 1 80.0495 0.17
  81.0699 C6H9+ 1 81.0699 0.36
  82.0653 C5H8N+ 1 82.0651 2.19
  91.0542 C7H7+ 1 91.0542 0.05
  93.0699 C7H9+ 1 93.0699 0.36
  94.0651 C6H8N+ 1 94.0651 0.2
  95.0492 C6H7O+ 1 95.0491 0.2
  95.0729 C6H9N+ 1 95.073 -0.5
  95.0856 C7H11+ 1 95.0855 0.35
  96.0809 C6H10N+ 1 96.0808 0.94
  103.0544 C8H7+ 1 103.0542 1.24
  105.0699 C8H9+ 1 105.0699 0.01
  107.0855 C8H11+ 1 107.0855 -0.09
  108.0808 C7H10N+ 1 108.0808 0.52
  109.0888 C7H11N+ 1 109.0886 1.79
  109.1012 C8H13+ 1 109.1012 -0.05
  110.0964 C7H12N+ 1 110.0964 -0.09
  115.0543 C9H7+ 1 115.0542 0.88
  116.0621 C9H8+ 1 116.0621 0.28
  117.0699 C9H9+ 1 117.0699 0.16
  119.0856 C9H11+ 1 119.0855 0.37
  121.1013 C9H13+ 1 121.1012 1.39
  122.0964 C8H12N+ 1 122.0964 -0.03
  124.1121 C8H14N+ 1 124.1121 0.34
  126.1278 C8H16N+ 1 126.1277 0.93
  128.0619 C10H8+ 1 128.0621 -1.22
  129.0698 C10H9+ 1 129.0699 -0.74
  130.0779 C10H10+ 1 130.0777 1.5
  131.0855 C10H11+ 1 131.0855 0.09
  133.1012 C10H13+ 1 133.1012 0.44
  134.0966 C9H12N+ 1 134.0964 1.26
  136.1118 C9H14N+ 1 136.1121 -2.22
  142.0779 C11H10+ 1 142.0777 1.13
  143.0857 C11H11+ 1 143.0855 1.23
  144.0931 C11H12+ 1 144.0934 -2.06
  145.1014 C11H13+ 1 145.1012 1.33
  147.1169 C11H15+ 1 147.1168 0.21
  148.1122 C10H14N+ 1 148.1121 0.66
  150.1278 C10H16N+ 1 150.1277 0.66
  157.101 C12H13+ 1 157.1012 -1.18
  159.1171 C12H15+ 1 159.1168 1.9
  161.1326 C12H17+ 1 161.1325 0.64
  162.1282 C11H16N+ 1 162.1277 3
  164.1435 C11H18N+ 1 164.1434 0.8
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  55.0543 933.5 9
  67.0542 16945.6 178
  69.0698 3042.7 32
  70.0651 6627.2 69
  77.0386 11945.3 125
  79.0543 43760.9 460
  80.0495 2975.6 31
  81.0699 29820.3 314
  82.0653 2419.8 25
  91.0542 62897.6 662
  93.0699 38751.5 408
  94.0651 6395.3 67
  95.0492 3252.8 34
  95.0729 1647.6 17
  95.0856 17504.2 184
  96.0809 4229 44
  103.0544 2970.2 31
  105.0699 94832.4 999
  107.0855 13961.2 147
  108.0808 4278.4 45
  109.0888 1565 16
  109.1012 2033.1 21
  110.0964 4557.9 48
  115.0543 2347.8 24
  116.0621 1528.3 16
  117.0699 11110.5 117
  119.0856 41318.8 435
  121.1013 1924.8 20
  122.0964 3629.1 38
  124.1121 4832.2 50
  126.1278 3169.1 33
  128.0619 1617.5 17
  129.0698 6362.5 67
  130.0779 3098.4 32
  131.0855 10524.5 110
  133.1012 10811.5 113
  134.0966 1430 15
  136.1118 1609.1 16
  142.0779 1233.7 12
  143.0857 3870.9 40
  144.0931 2831.4 29
  145.1014 5573.8 58
  147.1169 3397.7 35
  148.1122 4173.5 43
  150.1278 6581.7 69
  157.101 2000.8 21
  159.1171 2504.7 26
  161.1326 11917.9 125
  162.1282 2991.4 31
  164.1435 3051.6 32
//