ACCESSION: MSBNK-Antwerp_Univ-METOX_P104101_FB57
RECORD_TITLE: SEROTONIN; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1041
CH$NAME: SEROTONIN
CH$NAME: 3-(2-aminoethyl)-1H-indol-5-ol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C10H12N2O
CH$EXACT_MASS: 176.09496
CH$SMILES: NCCC1=CNC2=CC=C(O)C=C12
CH$IUPAC: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
CH$LINK: CAS
50-67-9
CH$LINK: CHEBI
28790
CH$LINK: KEGG
C00780
CH$LINK: PUBCHEM
CID:5202
CH$LINK: INCHIKEY
QZAYGJVTTNCVMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5013
CH$LINK: COMPTOX
DTXSID8075330
AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
MS$FOCUSED_ION: BASE_PEAK 160.0758
MS$FOCUSED_ION: PRECURSOR_M/Z 177.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1029869
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0
PK$SPLASH: splash10-016r-6900000000-1e333644830f11c23961
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
42.0337 C2H4N+ 1 42.0338 -2.51
51.0235 C4H3+ 1 51.0229 11.55
55.0186 C3H3O+ 1 55.0178 14.53
63.0236 C5H3+ 1 63.0229 9.94
65.0395 C5H5+ 1 65.0386 14.54
67.0428 C4H5N+ 1 67.0417 17.48
74.0138 C6H2+ 1 74.0151 -16.97
75.0233 C6H3+ 1 75.0229 5.19
77.0395 C6H5+ 1 77.0386 12.6
78.0451 C6H6+ 1 78.0464 -16.07
79.0546 C6H7+ 1 79.0542 4.86
80.0506 C5H6N+ 1 80.0495 13.74
87.0232 C7H3+ 1 87.0229 2.96
88.0322 C7H4+ 1 88.0308 16.55
89.0395 C7H5+ 1 89.0386 10.86
90.0471 C7H6+ 1 90.0464 7.85
91.0535 C7H7+ 1 91.0542 -7.77
94.0406 C6H6O+ 1 94.0413 -7.41
98.0166 C8H2+ 1 98.0151 14.79
101.038 C8H5+ 1 101.0386 -5.28
102.045 C8H6+ 1 102.0464 -14.03
103.0549 C8H7+ 1 103.0542 6.27
104.0498 C7H6N+ 1 104.0495 2.81
107.0504 C7H7O+ 1 107.0491 11.4
108.0428 C6H6NO+ 1 108.0444 -14.33
109.0523 C6H7NO+ 1 109.0522 0.68
114.0472 C9H6+ 1 114.0464 6.89
115.0545 C9H7+ 1 115.0542 2.06
116.052 C8H6N+ 1 116.0495 21.82
117.0578 C8H7N+ 1 117.0573 4.25
120.0542 C8H8O+ 1 120.057 -23.4
122.0949 C8H12N+ 1 122.0964 -12.78
128.0517 C9H6N+ 1 128.0495 17.69
129.0473 C8H5N2+ 1 129.0447 19.64
130.0657 C9H8N+ 1 130.0651 4.45
132.0695 C8H8N2+ 1 132.0682 9.75
133.0549 C8H7NO+ 1 133.0522 19.91
134.0573 C8H8NO+ 1 134.06 -20.73
140.0483 C10H6N+ 1 140.0495 -8.24
141.0568 C10H7N+ 1 141.0573 -3.21
142.0641 C10H8N+ 1 142.0651 -7.03
143.0728 C10H9N+ 1 143.073 -0.98
158.0623 C10H8NO+ 1 158.06 14.47
159.069 C10H9NO+ 1 159.0679 6.97
160.0757 C10H10NO+ 1 160.0757 0.29
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
42.0337 249.2 11
51.0235 2311.3 108
55.0186 1245.5 58
63.0236 1723.5 80
65.0395 5210.5 244
67.0428 2169.6 101
74.0138 128.1 6
75.0233 225.4 10
77.0395 15306.1 717
78.0451 3192.4 149
79.0546 4819.2 225
80.0506 456.4 21
87.0232 201.8 9
88.0322 241.8 11
89.0395 8513.4 398
90.0471 3888 182
91.0535 2098.3 98
94.0406 969.9 45
98.0166 22.1 1
101.038 35.6 1
102.045 504.7 23
103.0549 5318.2 249
104.0498 5030.8 235
107.0504 904.9 42
108.0428 73.4 3
109.0523 39 1
114.0472 385.1 18
115.0545 21318.7 999
116.052 2978.5 139
117.0578 11150.4 522
120.0542 196.7 9
122.0949 23.3 1
128.0517 570.9 26
129.0473 117 5
130.0657 8139.9 381
132.0695 1249.4 58
133.0549 4297.2 201
134.0573 147 6
140.0483 1139.2 53
141.0568 1486.7 69
142.0641 1966.4 92
143.0728 2798.3 131
158.0623 1615.5 75
159.069 2421.2 113
160.0757 559.2 26
//
