ACCESSION: MSBNK-NaToxAq-NA001891
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 105%; 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 27

CH$NAME: Galantamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₁NO₃
CH$EXACT_MASS: 287.1521
CH$SMILES: CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O
CH$IUPAC: InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3
CH$LINK: INCHIKEY ASUTZQLVASHGKV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3449

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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal)
AC$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 0.643 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 288.1592
MS$FOCUSED_ION: PRECURSOR_M/Z 288.1594
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$SPLASH: splash10-001i-0900000000-c79ad15d55e8469d59c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.56
  79.0542 C6H7+ 1 79.0542 -0.76
  91.0542 C7H7+ 1 91.0542 -0.16
  103.0542 C8H7+ 1 103.0542 -0.17
  105.0698 C8H9+ 1 105.0699 -0.65
  115.0542 C9H7+ 1 115.0542 -0.21
  116.062 C9H8+ 1 116.0621 -0.48
  117.0698 C9H9+ 1 117.0699 -0.48
  119.0495 C8H7O+ 1 119.0491 2.98
  127.0539 C10H7+ 1 127.0542 -2.3
  128.062 C10H8+ 1 128.0621 -0.09
  129.0698 C10H9+ 1 129.0699 -0.35
  131.0491 C9H7O+ 1 131.0491 -0.3
  132.057 C9H8O+ 1 132.057 -0.08
  132.0808 C9H10N+ 1 132.0808 -0.01
  135.0805 C9H11O+ 1 135.0804 0.7
  139.0545 C11H7+ 1 139.0542 2.31
  141.0698 C11H9+ 1 141.0699 -0.34
  142.0776 C11H10+ 1 142.0777 -0.46
  144.0567 C10H8O+ 1 144.057 -1.68
  145.0648 C10H9O+ 1 145.0648 -0.2
  146.0727 C10H10O+ 1 146.0726 0.43
  147.0444 C9H7O2+ 1 147.0441 2.14
  152.062 C12H8+ 1 152.0621 -0.07
  153.0699 C12H9+ 1 153.0699 -0.08
  154.078 C12H10+ 1 154.0777 2.2
  155.0491 C11H7O+ 1 155.0491 -0.22
  157.065 C11H9O+ 1 157.0648 1.44
  159.0806 C11H11O+ 1 159.0804 0.96
  160.052 C10H8O2+ 1 160.0519 0.53
  161.0592 C10H9O2+ 1 161.0597 -3.06
  165.0699 C13H9+ 1 165.0699 0.24
  166.0777 C13H10+ 1 166.0777 0.15
  168.0569 C12H8O+ 1 168.057 -0.16
  169.0648 C12H9O+ 1 169.0648 0.3
  170.0726 C12H10O+ 1 170.0726 -0.14
  171.08 C12H11O+ 1 171.0804 -2.55
  173.0596 C11H9O2+ 1 173.0597 -0.69
  175.0749 C11H11O2+ 1 175.0754 -2.51
  178.0776 C14H10+ 1 178.0777 -0.36
  179.0854 C14H11+ 1 179.0855 -0.78
  181.0648 C13H9O+ 1 181.0648 -0.06
  182.0725 C13H10O+ 1 182.0726 -0.39
  183.044 C12H7O2+ 1 183.0441 -0.18
  184.0522 C12H8O2+ 1 184.0519 1.48
  186.0675 C12H10O2+ 1 186.0675 -0.1
  189.0696 C15H9+ 1 189.0699 -1.42
  197.0597 C13H9O2+ 1 197.0597 -0.28
  198.0675 C13H10O2+ 1 198.0675 -0.28
  207.0801 C15H11O+ 1 207.0804 -1.54
  210.0682 C14H10O2+ 1 210.0675 3.3
  211.075 C14H11O2+ 1 211.0754 -1.86
  213.0909 C14H13O2+ 1 213.091 -0.57
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  77.0385 15565.5 37
  79.0542 24686.3 58
  91.0542 50561.3 120
  103.0542 33497.3 79
  105.0698 53700.2 128
  115.0542 39656.4 94
  116.062 11047.1 26
  117.0698 24903.1 59
  119.0495 5272 12
  127.0539 10252.2 24
  128.062 83835.5 200
  129.0698 40344.8 96
  131.0491 30424.7 72
  132.057 11256.4 26
  132.0808 7379.5 17
  135.0805 40510.2 96
  139.0545 7077.7 16
  141.0698 127828.8 305
  142.0776 71268.5 170
  144.0567 16491.1 39
  145.0648 56240.8 134
  146.0727 24037.8 57
  147.0444 11131.5 26
  152.062 92763.4 221
  153.0699 82277.2 196
  154.078 15639.8 37
  155.0491 274780.1 655
  157.065 11299.2 26
  159.0806 24332 58
  160.052 8455.2 20
  161.0592 7015.6 16
  165.0699 73418.9 175
  166.0777 29101.1 69
  168.0569 31994.9 76
  169.0648 239102.1 570
  170.0726 87119.4 207
  171.08 5045 12
  173.0596 10243.3 24
  175.0749 8470.3 20
  178.0776 18096.7 43
  179.0854 8127.9 19
  181.0648 227724.1 543
  182.0725 103608.9 247
  183.044 418544.9 999
  184.0522 9853.1 23
  186.0675 4854.8 11
  189.0696 7698.1 18
  197.0597 100413.3 239
  198.0675 245023.4 584
  207.0801 4116.7 9
  210.0682 5391.6 12
  211.075 4982.9 11
  213.0909 8683.1 20
//